A Química Computacional
Por: FernandaB18 • 22/6/2022 • Relatório de pesquisa • 5.900 Palavras (24 Páginas) • 78 Visualizações
Psoraleno + etanol
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000000000
X: D( 58) --> V( 1) amplitude = 0.2506
X: D( 60) --> V( 1) amplitude = 0.9552
Excited state 6: excitation energy (eV) = 3.9872
wavelength (nm) = 310.9553
Total energy for state 6: -803.37068623 au
Multiplicity: Singlet
Trans. Mom.: -0.0025 X 0.0096 Y -0.0160 Z
Strength : 0.0000345116
X: D( 60) --> V( 1) amplitude = 0.9909
Excited state 7: excitation energy (eV) = 4.2911
wavelength (nm) = 288.9299
Total energy for state 7: -803.35951638 au
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000000000
X: D( 58) --> V( 1) amplitude = 0.8908
X: D( 58) --> V( 3) amplitude = -0.2316
X: D( 60) --> V( 1) amplitude = -0.2784
Excited state 8: excitation energy (eV) = 4.3072
wavelength (nm) = 287.8507
Total energy for state 8: -803.35892516 au
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000000000
X: D( 55) --> V( 1) amplitude = -0.3356
X: D( 57) --> V( 1) amplitude = -0.3131
X: D( 59) --> V( 2) amplitude = -0.7427
X: D( 59) --> V( 3) amplitude = -0.2726
Excited state 9: excitation energy (eV) = 4.3599
wavelength (nm) = 284.3722
Total energy for state 9: -803.35698896 au
Multiplicity: Singlet
Trans. Mom.: -0.3725 X -0.2478 Y 1.4835 Z
Strength : 0.2564414506
X: D( 59) --> V( 1) amplitude = 0.9236
X: D( 61) --> V( 2) amplitude = 0.2331
Excited state 10: excitation energy (eV) = 4.6125
wavelength (nm) = 268.7972
Total energy for state 10: -803.34770506 au
Multiplicity: Singlet
Trans. Mom.: 0.0053 X -0.0157 Y -0.0007 Z
Strength : 0.0000311146
X: D( 58) --> V( 1) amplitude = 0.9565
Excited state 11: excitation energy (eV) = 5.0497
wavelength (nm) = 245.5286
Total energy for state 11: -803.33164093 au
Multiplicity: Singlet
Trans. Mom.: 0.3065 X 0.1060 Y -0.4496 Z
Strength : 0.0380209726
X: D( 59) --> V( 2) amplitude = -0.6124
X: D( 61) --> V( 2) amplitude = 0.6657
X: D( 61) --> V( 3) amplitude = 0.3351
Excited state 12: excitation energy (eV) = 5.2921
wavelength (nm) = 234.2799
Total energy for state 12: -803.32273092 au
Multiplicity: Singlet
Trans. Mom.: -0.1859 X 0.1539 Y -1.8876 Z
Strength : 0.4694941744
X: D( 59) --> V( 2) amplitude = 0.6110
X: D( 60) --> V( 2) amplitude = -0.3296
X: D( 61) --> V( 2) amplitude = 0.6071
8-metoxipsoraleno
TDDFT/TDA Excitation Energies
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Excited state 1: excitation energy (eV) = 2.8278
Total energy for state 1: -917.92397554 au
wavelength (nm) = 438.4411
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000000000
D( 68) --> V( 1) amplitude = -0.6440
D( 69) --> V( 1) amplitude = 0.7125
Excited state 2: excitation energy (eV) = 3.0279
Total energy for state 2: -917.91662200 au
wavelength (nm) = 409.4668
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000000000
D( 67) --> V( 1) amplitude = 0.9178
Excited state 3: excitation energy (eV) = 3.4712
Total energy for state 3: -917.90033156 au
wavelength (nm) = 357.1766
Multiplicity: Singlet
Trans. Mom.: -0.1031 X 0.0218 Y 0.0796 Z
Strength : 0.0014833905
D( 68) --> V( 1) amplitude = 0.5094
D( 69) --> V( 1) amplitude = 0.8564
Excited state 4: excitation energy (eV) = 3.4793
Total energy for state 4: -917.90003394 au
wavelength (nm) = 356.3452
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000000000
D( 68) --> V( 1) amplitude = 0.7441
D( 69) --> V( 1) amplitude = 0.6572
...