GENERAL INFO

Title: /Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/255179
Program: Orca 5.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C21H30O5Ag
Calculation type: Single point
Method: TDDFT ( wB97X-D3 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 1.557946
C1 C2 1.460500
C1 O18 1.209849
C2 C3 1.451313
C2 C11 1.411246
C3 C4 1.523667
C3 O16 1.232255
C4 C7 1.547993
C4 C5 1.504505
C4 H10 1.092316
C5 C6 1.524318
C5 O17 1.203610
C6 C21 1.523015
C6 O19 1.430672
C7 C34 1.506385
C7 H9 1.092429
C7 H8 1.086195
C11 C12 1.485091
C11 O15 1.291405
C12 C24 1.547063
C12 H13 1.090774
C12 H14 1.088024
O15 H56 1.004976
O19 H20 0.959947
C21 C45 1.513721
C21 H22 1.089646
C21 H23 1.089255
C24 C26 1.525040
C24 C30 1.524170
C24 H25 1.092449
C26 H29 1.092129
C26 H27 1.091333
C26 H28 1.090113
C30 H33 1.092430
C30 H32 1.090641
C30 H31 1.090171
C34 Ag57 2.383633
C34 C36 1.364165
C34 H35 1.088481
C36 Ag57 2.411890
C36 C37 1.508548
C36 C41 1.505431
C37 H39 1.092803
C37 H38 1.090755
C37 H40 1.089063
C41 H42 1.093050
C41 H44 1.089973
C41 H43 1.087870
C45 Ag57 2.375855
C45 C47 1.361809
C45 H46 1.086297
C47 C48 1.508867
C47 C52 1.503328
C48 H49 1.092714
C48 H51 1.090893
C48 H50 1.089146
C52 H55 1.092822
C52 H53 1.090478
C52 H54 1.086145

Total SCF energy

Value Units
Total Energy -1341.38086371 Eh
Nuclear Repulsion 3018.77670496 Eh
Electronic Energy -4360.15756867 Eh
One Electron Energy -7868.38154744 Eh
Two Electron Energy 3508.22397877 Eh
Potential Energy -2586.70699294 Eh
Kinetic Energy 1245.32612923 Eh
Virial Ratio 2.07713219
Dispersion correction -0.034742767 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -179.20735 182.16550 2.95816
y 7.96943 -8.33331 -0.36388
z -8.64703 7.65465 -0.99239
μ [Debye] 7.98461

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 -49.295537 0.00 0 0.0000
1 singlet -49.150890 3.94 31746 315.002 8.92E-04 -6.73E-02 -2.07E-02 -6.54E-02 9.61E-02
2 singlet -49.138540 4.27 34457 290.222 4.02E-04 -1.58E-02 4.34E-02 4.13E-02 6.20E-02
3 singlet -49.129568 4.52 36426 274.532 1.26E-03 4.61E-02 -1.60E-02 -9.52E-02 1.07E-01
4 singlet -49.114014 4.94 39840 251.009 3.34E-01 1.62 -2.04E-01 2.68E-01 1.66
5 singlet -49.097419 5.39 43482 229.984 1.43E-01 -6.46E-01 -8.16E-01 3.02E-02 1.04
6 singlet -49.095741 5.44 43850 228.053 6.94E-02 -4.71E-01 4.58E-01 2.98E-01 7.22E-01
7 singlet -49.087922 5.65 45566 219.463 1.46E-02 2.95E-01 -7.67E-02 1.11E-01 3.25E-01
8 singlet -49.084183 5.75 46387 215.581 1.50E-03 3.69E-02 -9.17E-02 -3.03E-02 1.03E-01
9 singlet -49.077962 5.92 47752 209.418 2.43E-03 1.84E-02 1.66E-02 -1.27E-01 1.29E-01
10 singlet -49.075983 5.97 48186 207.530 1.62E-02 -1.51E-01 -2.11E-01 2.08E-01 3.33E-01
11 singlet -49.074490 6.01 48514 206.128 1.45E-01 -9.18E-01 1.93E-01 3.31E-01 9.95E-01
12 singlet -49.068573 6.18 49813 200.754 4.33E-02 3.95E-01 3.55E-01 -5.70E-02 5.35E-01
13 singlet -49.061949 6.36 51266 195.061 6.18E-02 2.68E-01 5.65E-01 7.41E-02 6.29E-01
14 singlet -49.057643 6.47 52211 191.531 1.63E-01 -4.41E-01 8.75E-01 2.62E-01 1.01
15 singlet -49.056169 6.51 52535 190.351 2.14E-02 -3.81E-02 -2.88E-01 2.23E-01 3.66E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.94Osc. strength : 8.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6079 107a -3.0405 2.8
101a -13.6079 108a -3.0217 2.02
101a -13.6079 111a -1.4720 4.34
103a -12.9315 107a -3.0405 4.27
103a -12.9315 108a -3.0217 1.81
104a -12.8449 107a -3.0405 2.6
104a -12.8449 108a -3.0217 1.88
104a -12.8449 111a -1.4720 6.02
105a -12.4065 107a -3.0405 35.4
105a -12.4065 108a -3.0217 13.43

2 singlet∆E (eV): 4.27Osc. strength : 4.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6079 107a -3.0405 10.06
101a -13.6079 108a -3.0217 4.6
101a -13.6079 110a -2.1312 1.2
102a -13.1759 107a -3.0405 1.21
103a -12.9315 111a -1.4720 2.73
104a -12.8449 107a -3.0405 22.55
104a -12.8449 108a -3.0217 8.86
104a -12.8449 110a -2.1312 2.27
105a -12.4065 107a -3.0405 4.31
105a -12.4065 110a -2.1312 1.96

3 singlet∆E (eV): 4.52Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.0084 109a -2.4114 1.75
101a -13.6079 109a -2.4114 1.15
102a -13.1759 107a -3.0405 1.59
102a -13.1759 109a -2.4114 5.75
102a -13.1759 110a -2.1312 2.09
103a -12.9315 107a -3.0405 6.73
103a -12.9315 109a -2.4114 18.38
103a -12.9315 110a -2.1312 7.06
103a -12.9315 111a -1.4720 1.02
104a -12.8449 109a -2.4114 4.37

4 singlet∆E (eV): 4.94Osc. strength : 3.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -12.4065 107a -3.0405 9.02
105a -12.4065 108a -3.0217 1.67
105a -12.4065 109a -2.4114 1.3
106a -12.2713 107a -3.0405 56.95
106a -12.2713 108a -3.0217 6.59
106a -12.2713 109a -2.4114 18.19

5 singlet∆E (eV): 5.39Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.1759 107a -3.0405 3.28
102a -13.1759 108a -3.0217 6.04
103a -12.9315 107a -3.0405 1.47
103a -12.9315 108a -3.0217 2.88
105a -12.4065 108a -3.0217 4.79
105a -12.4065 109a -2.4114 3.2
105a -12.4065 110a -2.1312 2.11
106a -12.2713 107a -3.0405 3.61
106a -12.2713 108a -3.0217 8.84
106a -12.2713 109a -2.4114 29.17

6 singlet∆E (eV): 5.44Osc. strength : 6.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -15.7701 108a -3.0217 1.12
102a -13.1759 107a -3.0405 18.98
102a -13.1759 108a -3.0217 32.9
102a -13.1759 109a -2.4114 5.23
103a -12.9315 107a -3.0405 3.57
103a -12.9315 108a -3.0217 6.7
103a -12.9315 109a -2.4114 1.27
104a -12.8449 108a -3.0217 3.52
105a -12.4065 109a -2.4114 1.18
106a -12.2713 108a -3.0217 3.07

7 singlet∆E (eV): 5.65Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6079 107a -3.0405 1.44
102a -13.1759 107a -3.0405 4.61
102a -13.1759 110a -2.1312 1.16
102a -13.1759 111a -1.4720 1.2
103a -12.9315 107a -3.0405 40.76
103a -12.9315 108a -3.0217 12.47
103a -12.9315 110a -2.1312 1.33
104a -12.8449 107a -3.0405 3.99
104a -12.8449 108a -3.0217 1.38
104a -12.8449 111a -1.4720 1.42

8 singlet∆E (eV): 5.75Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6079 107a -3.0405 2.34
101a -13.6079 108a -3.0217 4.9
101a -13.6079 109a -2.4114 1.49
103a -12.9315 107a -3.0405 5.67
103a -12.9315 108a -3.0217 15.43
104a -12.8449 107a -3.0405 21.48
104a -12.8449 108a -3.0217 36.11
104a -12.8449 109a -2.4114 1.87

9 singlet∆E (eV): 5.92Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.1759 109a -2.4114 1.3
102a -13.1759 110a -2.1312 2.65
102a -13.1759 111a -1.4720 1.08
103a -12.9315 108a -3.0217 6.31
103a -12.9315 109a -2.4114 16.31
103a -12.9315 110a -2.1312 5.32
103a -12.9315 111a -1.4720 1.25
104a -12.8449 107a -3.0405 3.08
104a -12.8449 109a -2.4114 3.25
104a -12.8449 110a -2.1312 3.19

10 singlet∆E (eV): 5.97Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.7706 107a -3.0405 2.87
97a -14.7706 108a -3.0217 1.96
101a -13.6079 108a -3.0217 1.05
102a -13.1759 107a -3.0405 4.49
102a -13.1759 108a -3.0217 5.46
102a -13.1759 109a -2.4114 5.09
103a -12.9315 107a -3.0405 1.72
103a -12.9315 110a -2.1312 1.54
104a -12.8449 107a -3.0405 6.78
104a -12.8449 108a -3.0217 5.63

11 singlet∆E (eV): 6.01Osc. strength : 1.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.1759 107a -3.0405 16.33
102a -13.1759 108a -3.0217 21.88
102a -13.1759 109a -2.4114 11.68
102a -13.1759 110a -2.1312 7.21
103a -12.9315 108a -3.0217 1.06
103a -12.9315 109a -2.4114 3.78
103a -12.9315 110a -2.1312 3.14
103a -12.9315 111a -1.4720 2.48
104a -12.8449 107a -3.0405 3.31
104a -12.8449 108a -3.0217 7.65

12 singlet∆E (eV): 6.18Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6079 107a -3.0405 9.79
101a -13.6079 108a -3.0217 5.92
102a -13.1759 108a -3.0217 1.75
103a -12.9315 108a -3.0217 2.18
103a -12.9315 110a -2.1312 2.88
104a -12.8449 108a -3.0217 3.62
104a -12.8449 109a -2.4114 9.62
104a -12.8449 110a -2.1312 1.58
105a -12.4065 107a -3.0405 5.95
105a -12.4065 108a -3.0217 27.34

13 singlet∆E (eV): 6.36Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.6079 107a -3.0405 4.77
101a -13.6079 108a -3.0217 9.19
101a -13.6079 109a -2.4114 2.47
101a -13.6079 110a -2.1312 1.22
102a -13.1759 112a -1.2714 2.52
103a -12.9315 107a -3.0405 1.58
103a -12.9315 108a -3.0217 1.24
103a -12.9315 109a -2.4114 4.37
103a -12.9315 110a -2.1312 2.26
103a -12.9315 111a -1.4720 1.4

14 singlet∆E (eV): 6.47Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.7706 107a -3.0405 2.64
101a -13.6079 109a -2.4114 1.13
102a -13.1759 107a -3.0405 3.07
102a -13.1759 110a -2.1312 8.82
102a -13.1759 111a -1.4720 1.71
102a -13.1759 112a -1.2714 1.08
103a -12.9315 109a -2.4114 1.04
103a -12.9315 111a -1.4720 1.49
104a -12.8449 107a -3.0405 2.9
104a -12.8449 109a -2.4114 2.1

15 singlet∆E (eV): 6.51Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.7706 107a -3.0405 1.32
101a -13.6079 107a -3.0405 1.61
102a -13.1759 107a -3.0405 17.6
102a -13.1759 108a -3.0217 2.2
102a -13.1759 109a -2.4114 3.07
102a -13.1759 110a -2.1312 25.13
102a -13.1759 111a -1.4720 5.07
102a -13.1759 112a -1.2714 1.05
103a -12.9315 107a -3.0405 1.78
103a -12.9315 109a -2.4114 4.07

Final results

Total Energy -1341.38086371 Eh
Final Single Point Energy -1341.27096021
Nuclear Repulsion 3018.77670496 Eh
Dispersion correction -0.034742767 Eh

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