GENERAL INFO

Title: /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/255028
Program: Orca 5.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C21H30O5Ag
Calculation type: Single point
Method: ( TDDFT no TDA )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.552489
C1 C2 1.452262
C1 O18 1.216508
C2 C3 1.444343
C2 C11 1.403242
C3 C4 1.514826
C3 O16 1.231500
C4 C7 1.551079
C4 C5 1.513281
C4 H10 1.090801
C5 C6 1.536216
C5 O17 1.204470
C6 C21 1.530979
C6 O19 1.417665
C7 C34 1.510614
C7 H9 1.093302
C7 H8 1.088291
C11 C12 1.485743
C11 O15 1.293237
C12 C24 1.546267
C12 H13 1.090707
C12 H14 1.088373
O15 H56 1.004539
O19 H20 0.960573
C21 C45 1.513387
C21 H23 1.092344
C21 H22 1.086887
C24 C26 1.525411
C24 C30 1.524138
C24 H25 1.094061
C26 H28 1.092062
C26 H27 1.091640
C26 H29 1.090871
C30 H33 1.092031
C30 H32 1.090640
C30 H31 1.090540
C34 Ag57 2.356914
C34 C36 1.366070
C34 H35 1.088103
C36 Ag57 2.399803
C36 C41 1.508590
C36 C37 1.503976
C37 H39 1.093135
C37 H40 1.089890
C37 H38 1.087553
C41 H44 1.092861
C41 H42 1.090824
C41 H43 1.089659
C45 Ag57 2.320180
C45 C47 1.365518
C45 H46 1.087142
C47 C48 1.508468
C47 C52 1.500221
C48 H51 1.092705
C48 H50 1.090956
C48 H49 1.089465
C52 H54 1.093287
C52 H53 1.090375
C52 H55 1.085019

Total SCF energy

Value Units
Total Energy -1341.37550431 Eh
Nuclear Repulsion 3144.48426313 Eh
Electronic Energy -4485.85976744 Eh
One Electron Energy -8118.70937810 Eh
Two Electron Energy 3632.84961066 Eh
Potential Energy -2586.67243391 Eh
Kinetic Energy 1245.29692960 Eh
Virial Ratio 2.07715315
Dispersion correction -0.038331819 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 98.90944 -100.85776 -1.94832
y 0.89756 -1.28856 -0.39100
z 25.41338 -26.83999 -1.42660
μ [Debye] 6.21781

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -49.295340 0.00 0 0.0000
1 singlet -49.154641 3.83 30880 323.839 1.26E-03 -7.39E-02 1.39E-02 8.84E-02 1.16E-01
2 singlet -49.139141 4.25 34282 291.705 4.19E-03 -1.48E-01 -1.08E-01 8.02E-02 2.00E-01
3 singlet -49.130283 4.49 36226 276.050 1.72E-03 7.03E-02 -6.03E-02 8.44E-02 1.25E-01
4 singlet -49.114933 4.91 39595 252.563 2.12E-01 -1.27 1.23E-01 3.43E-01 1.33
5 singlet -49.100267 5.31 42814 233.573 1.03E-01 -2.67E-01 8.37E-01 1.52E-01 8.92E-01
6 singlet -49.090343 5.58 44991 222.267 2.55E-03 -8.61E-02 -1.06E-01 7.34E-03 1.36E-01
7 singlet -49.088725 5.62 45347 220.526 5.71E-02 -3.18E-01 -4.68E-01 -3.06E-01 6.44E-01
8 singlet -49.083260 5.77 46546 214.843 7.45E-02 -1.50E-01 1.51E-02 -7.10E-01 7.26E-01
9 singlet -49.080250 5.85 47207 211.836 8.76E-02 -5.02E-01 -3.31E-01 -4.97E-01 7.81E-01
10 singlet -49.074608 6.01 48445 206.422 7.82E-03 1.72E-01 1.35E-01 -7.00E-02 2.30E-01
11 singlet -49.074092 6.02 48558 205.941 5.76E-02 -4.30E-01 1.06E-01 -4.40E-01 6.25E-01
12 singlet -49.070850 6.11 49270 202.966 7.47E-03 1.91E-01 9.35E-02 -6.74E-02 2.23E-01
13 singlet -49.069935 6.13 49471 202.143 3.79E-02 1.50E-01 3.35E-01 -3.42E-01 5.02E-01
14 singlet -49.066213 6.23 50287 198.859 1.01E-01 1.37E-01 7.95E-01 -1.01E-01 8.13E-01
15 singlet -49.064348 6.29 50697 197.254 8.65E-02 -3.98E-01 -5.92E-01 2.27E-01 7.49E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.83Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6160 107a -3.3632 1.23
101a -13.6160 111a -1.9564 1.33
101a -13.6160 112a -1.7336 5.05
103a -13.1054 107a -3.3632 3.58
104a -12.9143 112a -1.7336 3.39
105a -12.4907 107a -3.3632 45.65
105a -12.4907 108a -2.8501 6.36
105a -12.4907 110a -2.1238 6.38
105a -12.4907 111a -1.9564 2.67
105a -12.4907 112a -1.7336 2.93

2 singlet∆E (eV): 4.25Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6160 107a -3.3632 14.89
101a -13.6160 108a -2.8501 2.09
101a -13.6160 110a -2.1238 3.95
103a -13.1054 107a -3.3632 2.71
103a -13.1054 112a -1.7336 2
104a -12.9143 107a -3.3632 21.69
104a -12.9143 108a -2.8501 2.28
104a -12.9143 110a -2.1238 4.87
105a -12.4907 107a -3.3632 4.59
105a -12.4907 109a -2.5390 1.55

3 singlet∆E (eV): 4.49Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -13.1054 107a -3.3632 1.84
103a -13.1054 108a -2.8501 11.48
103a -13.1054 109a -2.5390 29.39
103a -13.1054 110a -2.1238 11.52
103a -13.1054 112a -1.7336 1.35
104a -12.9143 109a -2.5390 1.08
105a -12.4907 108a -2.8501 6.57
105a -12.4907 109a -2.5390 18.37
105a -12.4907 110a -2.1238 7.36

4 singlet∆E (eV): 4.91Osc. strength : 2.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6160 107a -3.3632 1.1
104a -12.9143 107a -3.3632 1.09
105a -12.4907 107a -3.3632 4.93
105a -12.4907 108a -2.8501 1.54
106a -12.3976 107a -3.3632 52.58
106a -12.3976 108a -2.8501 14.04
106a -12.3976 109a -2.5390 15.14
106a -12.3976 112a -1.7336 2.45

5 singlet∆E (eV): 5.31Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -13.1054 107a -3.3632 4.62
105a -12.4907 107a -3.3632 1.7
105a -12.4907 109a -2.5390 2.57
105a -12.4907 110a -2.1238 1.23
106a -12.3976 107a -3.3632 11.21
106a -12.3976 108a -2.8501 10.18
106a -12.3976 109a -2.5390 32.44
106a -12.3976 110a -2.1238 24.79
106a -12.3976 112a -1.7336 4.45

6 singlet∆E (eV): 5.58Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.4772 107a -3.3632 1.02
103a -13.1054 107a -3.3632 54.48
103a -13.1054 108a -2.8501 6.42
103a -13.1054 110a -2.1238 7.47
103a -13.1054 112a -1.7336 1.3
105a -12.4907 107a -3.3632 6.09
105a -12.4907 110a -2.1238 2.26
105a -12.4907 112a -1.7336 2.2
106a -12.3976 107a -3.3632 4.03
106a -12.3976 109a -2.5390 1.45

7 singlet∆E (eV): 5.62Osc. strength : 5.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.6243 107a -3.3632 1.36
97a -14.6243 108a -2.8501 1.08
101a -13.6160 107a -3.3632 6.26
101a -13.6160 108a -2.8501 1.47
102a -13.4772 107a -3.3632 5.09
102a -13.4772 108a -2.8501 2.04
104a -12.9143 107a -3.3632 53.87
104a -12.9143 108a -2.8501 7.69
105a -12.4907 107a -3.3632 1.76
105a -12.4907 112a -1.7336 5.72

8 singlet∆E (eV): 5.77Osc. strength : 7.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.6243 107a -3.3632 1.55
101a -13.6160 108a -2.8501 1.21
102a -13.4772 107a -3.3632 13.64
102a -13.4772 108a -2.8501 24.31
102a -13.4772 109a -2.5390 3.08
103a -13.1054 107a -3.3632 2.58
103a -13.1054 108a -2.8501 4.32
104a -12.9143 107a -3.3632 7.22
104a -12.9143 108a -2.8501 13.41
104a -12.9143 109a -2.5390 4.35

9 singlet∆E (eV): 5.85Osc. strength : 8.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6160 108a -2.8501 3.25
102a -13.4772 107a -3.3632 33.3
102a -13.4772 109a -2.5390 1.73
103a -13.1054 107a -3.3632 2.36
104a -12.9143 108a -2.8501 27.65
104a -12.9143 109a -2.5390 7.06
105a -12.4907 107a -3.3632 3.4
105a -12.4907 108a -2.8501 3.43
105a -12.4907 110a -2.1238 2.48
106a -12.3976 110a -2.1238 1.25

10 singlet∆E (eV): 6.01Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6160 107a -3.3632 3.4
102a -13.4772 107a -3.3632 2.2
102a -13.4772 108a -2.8501 11.1
103a -13.1054 107a -3.3632 2.12
103a -13.1054 108a -2.8501 3.74
103a -13.1054 109a -2.5390 12.38
103a -13.1054 110a -2.1238 3.76
104a -12.9143 107a -3.3632 1.01
104a -12.9143 108a -2.8501 4.58
104a -12.9143 109a -2.5390 2.29

11 singlet∆E (eV): 6.02Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.6243 107a -3.3632 2.13
101a -13.6160 107a -3.3632 1.38
102a -13.4772 107a -3.3632 19.06
102a -13.4772 108a -2.8501 15.82
102a -13.4772 109a -2.5390 12.75
102a -13.4772 110a -2.1238 2.33
103a -13.1054 108a -2.8501 1.29
104a -12.9143 108a -2.8501 5.86
105a -12.4907 107a -3.3632 2.33
105a -12.4907 108a -2.8501 3.41

12 singlet∆E (eV): 6.11Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6160 108a -2.8501 2.69
101a -13.6160 112a -1.7336 2.09
102a -13.4772 107a -3.3632 1.76
102a -13.4772 108a -2.8501 3
102a -13.4772 109a -2.5390 1.54
103a -13.1054 108a -2.8501 1.16
103a -13.1054 109a -2.5390 5.43
103a -13.1054 110a -2.1238 6.06
104a -12.9143 108a -2.8501 1.35
104a -12.9143 109a -2.5390 3.7

13 singlet∆E (eV): 6.13Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.6243 107a -3.3632 1.51
101a -13.6160 108a -2.8501 3.43
101a -13.6160 109a -2.5390 2.27
101a -13.6160 112a -1.7336 1.68
102a -13.4772 107a -3.3632 1.53
103a -13.1054 108a -2.8501 1.89
103a -13.1054 109a -2.5390 2.56
104a -12.9143 112a -1.7336 3.41
105a -12.4907 107a -3.3632 2.06
105a -12.4907 108a -2.8501 16.68

14 singlet∆E (eV): 6.23Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.6243 107a -3.3632 3.37
101a -13.6160 107a -3.3632 22.21
101a -13.6160 108a -2.8501 2.21
101a -13.6160 109a -2.5390 6.77
102a -13.4772 111a -1.9564 1.22
103a -13.1054 109a -2.5390 1.62
104a -12.9143 107a -3.3632 1.1
104a -12.9143 108a -2.8501 1.36
104a -12.9143 109a -2.5390 1.69
104a -12.9143 110a -2.1238 12.18

15 singlet∆E (eV): 6.29Osc. strength : 8.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.6243 107a -3.3632 9.2
97a -14.6243 110a -2.1238 1.34
101a -13.6160 107a -3.3632 1.51
101a -13.6160 112a -1.7336 2.11
102a -13.4772 107a -3.3632 4.27
102a -13.4772 108a -2.8501 5.82
102a -13.4772 109a -2.5390 4.41
103a -13.1054 109a -2.5390 2.29
104a -12.9143 109a -2.5390 8.34
104a -12.9143 110a -2.1238 3.77

Final results

Total Energy -1341.37550431 Eh
Nuclear Repulsion 3144.48426313 Eh
Dispersion correction -0.038331819 Eh

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