GENERAL INFO

Title: /Testing_functionals_for_UV 1_wB97x_Closed_UV_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321364
Program: Orca 5.0.4 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( wB97X-D3BJ )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.388860
C1 H22 1.083652
C1 C2 1.388888
C2 H23 1.083644
C2 C3 1.390397
C3 C4 1.387113
C3 H24 1.083797
C4 C5 1.395965
C4 H25 1.083993
C5 C6 1.393905
C5 C7 1.477637
C6 H26 1.084324
C7 H27 1.087108
C7 C8 1.336270
C8 C9 1.490180
C8 C11 1.473152
C9 O13 1.190935
C9 O10 1.379669
O10 C12 1.387590
C11 C15 1.346500
C11 C12 1.489643
C12 O14 1.192391
C15 C16 1.464437
C15 H28 1.083667
C16 C17 1.403396
C16 C21 1.400073
C17 C18 1.384886
C17 H29 1.085137
C18 C19 1.389439
C18 H30 1.083528
C19 H31 1.083927
C19 C20 1.389910
C20 C21 1.386477
C20 H32 1.083653
C21 H33 1.077486

Solvation input

CPCM Dielectric -0.01666252Eh

Parameters:
Epsilon 6.9700
Refrac 1.4070
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -919.44338543 Eh
Nuclear Repulsion 1492.45877232 Eh
Electronic Energy -2411.90215774 Eh
One Electron Energy -4209.81403048 Eh
Two Electron Energy 1797.91187274 Eh
Potential Energy -1835.09937729 Eh
Kinetic Energy 915.65599186 Eh
Virial Ratio 2.00413626
Dispersion correction -0.085085628 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.24302 11.45201 -2.79101
y -11.73088 9.91079 -1.82009
z 2.66532 -2.07763 0.58769
μ [Debye] 8.60008

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 -33.789401 0.00 0 0.0000
1 singlet -33.645374 3.92 31610 316.357 6.11E-01 -9.80E-01 2.29 -3.75E-01 2.52
2 singlet -33.610797 4.86 39199 255.113 2.89E-01 9.48E-01 1.22 -1.59E-01 1.55
3 singlet -33.608075 4.93 39796 251.283 1.69E-01 -9.36E-01 -7.17E-01 8.37E-02 1.18
4 singlet -33.600415 5.14 41477 241.097 2.36E-01 -1.10 -7.81E-01 1.95E-01 1.37
5 singlet -33.598242 5.20 41954 238.357 4.70E-02 4.89E-01 2.42E-01 -2.65E-01 6.07E-01
6 singlet -33.595684 5.27 42516 235.210 5.15E-02 -6.23E-01 -2.16E-02 9.91E-02 6.31E-01
7 singlet -33.587039 5.51 44413 225.161 6.99E-02 -6.18E-01 3.43E-01 1.31E-01 7.19E-01
8 singlet -33.569662 5.98 48227 207.355 5.99E-02 -4.63E-01 2.49E-01 3.64E-01 6.39E-01
9 singlet -33.563605 6.14 49556 201.793 2.23E-02 2.22E-01 -2.54E-01 -1.84E-01 3.85E-01
10 singlet -33.556680 6.33 51076 195.788 1.31E-01 8.00E-01 4.50E-01 -7.85E-02 9.22E-01
11 singlet -33.555344 6.37 51369 194.671 7.01E-02 -6.44E-01 -1.62E-01 8.30E-02 6.70E-01
12 singlet -33.553870 6.41 51693 193.453 3.58E-02 4.23E-01 2.21E-01 -1.28E-02 4.77E-01
13 singlet -33.545864 6.63 53450 187.093 3.13E-02 1.66E-01 -3.22E-01 2.47E-01 4.39E-01
14 singlet -33.541780 6.74 54346 184.007 1.61E-01 -5.51E-01 -8.19E-01 -5.74E-02 9.89E-01
15 singlet -33.539778 6.79 54786 182.531 2.32E-02 1.17E-01 -2.84E-01 -2.10E-01 3.73E-01
16 singlet -33.536339 6.89 55540 180.051 3.95E-02 -3.83E-01 1.89E-01 2.26E-01 4.84E-01
17 singlet -33.534151 6.95 56021 178.507 4.09E-01 -1.01E-01 1.39 6.62E-01 1.55
18 singlet -33.531330 7.02 56640 176.556 4.24E-01 -1.31 -7.72E-01 3.61E-01 1.57
19 singlet -33.525181 7.19 57989 172.448 8.16E-02 -4.43E-01 3.81E-01 -3.48E-01 6.80E-01
20 singlet -33.521248 7.30 58853 169.918 2.34E-01 -7.16E-01 8.52E-01 -2.67E-01 1.14
21 singlet -33.518976 7.36 59351 168.490 4.54E-02 -9.69E-02 -1.94E-01 4.53E-01 5.02E-01
22 singlet -33.515548 7.45 60104 166.381 6.91E-02 -4.31E-01 -3.32E-01 2.85E-01 6.15E-01
23 singlet -33.515183 7.46 60184 166.160 2.49E-01 6.30E-01 -8.91E-01 -4.15E-01 1.16
24 singlet -33.514498 7.48 60334 165.746 1.83E-01 -2.95E-01 9.46E-01 -1.36E-01 1.00
25 singlet -33.513323 7.51 60592 165.040 4.87E-01 -1.62 -7.43E-02 8.03E-02 1.62
26 singlet -33.510227 7.60 61271 163.210 7.52E-02 -3.83E-02 -1.84E-01 -6.06E-01 6.35E-01
27 singlet -33.506946 7.69 61991 161.315 3.27E-01 1.12 6.87E-01 4.24E-02 1.31
28 singlet -33.506307 7.70 62132 160.950 1.44E-01 6.60E-01 2.06E-01 -5.34E-01 8.73E-01
29 singlet -33.505176 7.73 62380 160.310 3.20E-01 2.76E-01 -7.31E-01 -1.03 1.30
30 singlet -33.502103 7.82 63054 158.595 1.26E-01 -6.45E-01 -4.46E-01 2.09E-01 8.12E-01
31 singlet -33.499009 7.90 63733 156.905 8.98E-02 -1.06E-01 -6.02E-01 -3.00E-01 6.81E-01
32 singlet -33.497820 7.93 63994 156.266 3.05E-01 5.18E-01 -1.13 5.77E-02 1.25
33 singlet -33.496698 7.96 64241 155.667 1.03E-01 4.86E-01 4.86E-01 2.35E-01 7.27E-01
34 singlet -33.493918 8.04 64851 154.202 4.55E-02 1.71E-01 -4.31E-01 -1.22E-01 4.80E-01
35 singlet -33.490333 8.14 65638 152.353 6.54E-02 -4.82E-01 2.70E-01 1.49E-01 5.72E-01
36 singlet -33.489271 8.17 65871 151.815 3.01E-01 1.19 2.84E-01 9.15E-02 1.22
37 singlet -33.487906 8.20 66170 151.127 4.27E-03 -1.21E-01 -7.18E-02 -3.71E-02 1.45E-01
38 singlet -33.485468 8.27 66705 149.915 4.72E-02 3.35E-01 3.39E-01 -7.42E-02 4.82E-01
39 singlet -33.483853 8.31 67060 149.122 5.71E-03 8.00E-02 1.29E-01 7.06E-02 1.67E-01
40 singlet -33.482974 8.34 67253 148.695 1.28E-01 7.88E-01 8.44E-02 -3.63E-02 7.94E-01
41 singlet -33.479713 8.43 67968 147.129 2.44E-02 -1.80E-01 2.92E-01 1.12E-02 3.44E-01
42 singlet -33.476900 8.50 68586 145.805 8.82E-02 4.11E-02 -6.49E-01 -2.30E-02 6.50E-01
43 singlet -33.476626 8.51 68646 145.677 2.52E-03 -7.77E-03 -1.07E-01 -2.33E-02 1.10E-01
44 singlet -33.475524 8.54 68888 145.165 1.23E-02 1.01E-01 -3.48E-02 2.18E-01 2.43E-01
45 singlet -33.474899 8.56 69025 144.877 6.82E-03 -1.12E-01 1.25E-01 6.48E-02 1.80E-01
46 singlet -33.472139 8.63 69631 143.616 1.83E-02 1.00E-01 -2.72E-01 -5.04E-02 2.94E-01
47 singlet -33.469520 8.70 70205 142.441 4.41E-03 -4.78E-02 -5.09E-02 -1.25E-01 1.43E-01
48 singlet -33.468976 8.72 70325 142.199 1.01E-02 2.15E-01 -3.18E-02 -5.89E-03 2.17E-01
49 singlet -33.466237 8.79 70926 140.993 4.97E-03 1.38E-01 -6.14E-02 -3.24E-03 1.51E-01
50 singlet -33.464545 8.84 71297 140.259 1.04E-02 2.08E-01 -5.83E-02 -3.21E-02 2.19E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.92Osc. strength : 6.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6962 73a 0.3603 2.77
71a -8.7105 72a -0.7508 92.79

2 singlet∆E (eV): 4.86Osc. strength : 2.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.4578 72a -0.7508 4.33
66a -11.0444 72a -0.7508 7.4
66a -11.0444 73a 0.3603 2.83
66a -11.0444 77a 2.2201 1.18
68a -9.8314 72a -0.7508 3.48
69a -9.7866 72a -0.7508 8.85
69a -9.7866 73a 0.3603 1.36
70a -9.6962 72a -0.7508 44.52
71a -8.7105 73a 0.3603 15.5

3 singlet∆E (eV): 4.93Osc. strength : 1.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -10.8708 75a 1.6212 2.05
68a -9.8314 72a -0.7508 7.49
68a -9.8314 73a 0.3603 1.23
69a -9.7866 72a -0.7508 46.33
69a -9.7866 73a 0.3603 4.66
69a -9.7866 77a 2.2201 3.44
70a -9.6962 72a -0.7508 11.37
70a -9.6962 75a 1.6212 3.32
71a -8.7105 73a 0.3603 2.73
71a -8.7105 74a 1.5250 1.19

4 singlet∆E (eV): 5.14Osc. strength : 2.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.4578 72a -0.7508 9.71
65a -11.4578 73a 0.3603 2.14
65a -11.4578 77a 2.2201 1.2
66a -11.0444 72a -0.7508 19.03
66a -11.0444 73a 0.3603 14.35
66a -11.0444 76a 1.7725 1.64
66a -11.0444 77a 2.2201 3.06
68a -9.8314 72a -0.7508 2.02
70a -9.6962 73a 0.3603 3.46
70a -9.6962 74a 1.5250 1.1

5 singlet∆E (eV): 5.20Osc. strength : 4.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.4578 72a -0.7508 1.97
66a -11.0444 73a 0.3603 3.52
68a -9.8314 72a -0.7508 34.05
68a -9.8314 73a 0.3603 10.66
68a -9.8314 76a 1.7725 7.62
69a -9.7866 72a -0.7508 7.89
69a -9.7866 73a 0.3603 2.94
69a -9.7866 76a 1.7725 1.6
70a -9.6962 72a -0.7508 2.19
70a -9.6962 74a 1.5250 11.05

6 singlet∆E (eV): 5.27Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.4578 72a -0.7508 9.38
65a -11.4578 73a 0.3603 11.11
65a -11.4578 76a 1.7725 1.5
65a -11.4578 82a 4.0799 1.09
66a -11.0444 72a -0.7508 2.77
66a -11.0444 73a 0.3603 17.22
66a -11.0444 76a 1.7725 2.42
67a -10.8708 72a -0.7508 2.3
67a -10.8708 73a 0.3603 9.54
68a -9.8314 72a -0.7508 2.08

7 singlet∆E (eV): 5.51Osc. strength : 6.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.4578 72a -0.7508 1.13
65a -11.4578 73a 0.3603 16.49
65a -11.4578 76a 1.7725 1.84
66a -11.0444 72a -0.7508 20.58
66a -11.0444 73a 0.3603 2.06
66a -11.0444 77a 2.2201 1.94
66a -11.0444 82a 4.0799 1.3
67a -10.8708 72a -0.7508 1.8
67a -10.8708 73a 0.3603 1.36
70a -9.6962 72a -0.7508 20.03

8 singlet∆E (eV): 5.98Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.0444 73a 0.3603 1.31
67a -10.8708 72a -0.7508 13.39
68a -9.8314 72a -0.7508 25.54
68a -9.8314 74a 1.5250 1.09
68a -9.8314 76a 1.7725 4.94
68a -9.8314 77a 2.2201 1.55
69a -9.7866 72a -0.7508 5.37
69a -9.7866 75a 1.6212 1.25
70a -9.6962 73a 0.3603 11.35
70a -9.6962 74a 1.5250 9.39

9 singlet∆E (eV): 6.14Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.4578 72a -0.7508 6.13
67a -10.8708 72a -0.7508 38.54
68a -9.8314 72a -0.7508 8.01
68a -9.8314 75a 1.6212 3.18
68a -9.8314 76a 1.7725 2.62
69a -9.7866 72a -0.7508 4.31
69a -9.7866 74a 1.5250 1.24
69a -9.7866 75a 1.6212 2.18
69a -9.7866 76a 1.7725 1.6
70a -9.6962 73a 0.3603 9.04

10 singlet∆E (eV): 6.33Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.4578 72a -0.7508 4.67
66a -11.0444 73a 0.3603 2.6
67a -10.8708 75a 1.6212 2.35
68a -9.8314 72a -0.7508 3.21
68a -9.8314 74a 1.5250 4.33
68a -9.8314 77a 2.2201 1.23
69a -9.7866 72a -0.7508 13.54
69a -9.7866 74a 1.5250 1.99
69a -9.7866 77a 2.2201 3.26
70a -9.6962 75a 1.6212 3.66

11 singlet∆E (eV): 6.37Osc. strength : 7.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0082 72a -0.7508 2.12
65a -11.4578 72a -0.7508 20.98
66a -11.0444 73a 0.3603 8.54
67a -10.8708 72a -0.7508 1.63
68a -9.8314 72a -0.7508 4.28
68a -9.8314 74a 1.5250 8.02
68a -9.8314 75a 1.6212 1.31
69a -9.7866 72a -0.7508 3.24
69a -9.7866 77a 2.2201 1.88
70a -9.6962 74a 1.5250 2.47

12 singlet∆E (eV): 6.41Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0082 72a -0.7508 2.11
65a -11.4578 72a -0.7508 24.6
66a -11.0444 73a 0.3603 4.22
66a -11.0444 76a 1.7725 1.09
67a -10.8708 72a -0.7508 6.55
67a -10.8708 73a 0.3603 1.13
68a -9.8314 74a 1.5250 10.07
69a -9.7866 75a 1.6212 3.9
70a -9.6962 72a -0.7508 2.44
70a -9.6962 73a 0.3603 4.8

13 singlet∆E (eV): 6.63Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -12.6785 73a 0.3603 1.64
63a -12.3169 72a -0.7508 3.19
64a -12.1158 72a -0.7508 1.83
65a -11.4578 73a 0.3603 1.83
66a -11.0444 72a -0.7508 1.77
67a -10.8708 72a -0.7508 1.04
68a -9.8314 74a 1.5250 1.15
68a -9.8314 75a 1.6212 6.97
69a -9.7866 74a 1.5250 6.17
69a -9.7866 75a 1.6212 14.02

14 singlet∆E (eV): 6.74Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -12.6785 72a -0.7508 2.09
60a -12.6785 73a 0.3603 1.37
63a -12.3169 72a -0.7508 8.69
63a -12.3169 73a 0.3603 2.58
63a -12.3169 77a 2.2201 1.13
64a -12.1158 72a -0.7508 14.61
65a -11.4578 73a 0.3603 1.08
66a -11.0444 72a -0.7508 5.01
67a -10.8708 72a -0.7508 13.99
68a -9.8314 74a 1.5250 1.38

15 singlet∆E (eV): 6.79Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 72a -0.7508 3.61
59a -12.7378 73a 0.3603 1.04
60a -12.6785 73a 0.3603 1.76
63a -12.3169 72a -0.7508 17.43
63a -12.3169 73a 0.3603 1.7
63a -12.3169 77a 2.2201 1.6
64a -12.1158 72a -0.7508 19.34
64a -12.1158 73a 0.3603 2.25
65a -11.4578 72a -0.7508 1.58
65a -11.4578 73a 0.3603 3.73

16 singlet∆E (eV): 6.89Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 73a 0.3603 1.61
65a -11.4578 73a 0.3603 31.98
65a -11.4578 76a 1.7725 3.45
66a -11.0444 72a -0.7508 23.06
66a -11.0444 73a 0.3603 6.48
67a -10.8708 72a -0.7508 2.72
68a -9.8314 73a 0.3603 3.26
70a -9.6962 73a 0.3603 4.35
71a -8.7105 74a 1.5250 1.62
71a -8.7105 76a 1.7725 4.86

17 singlet∆E (eV): 6.95Osc. strength : 4.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -12.3169 72a -0.7508 4.74
64a -12.1158 72a -0.7508 1.24
65a -11.4578 73a 0.3603 1.93
66a -11.0444 72a -0.7508 3.23
67a -10.8708 74a 1.5250 2.86
68a -9.8314 72a -0.7508 2.17
68a -9.8314 73a 0.3603 12.13
68a -9.8314 74a 1.5250 1.1
68a -9.8314 76a 1.7725 8.17
69a -9.7866 73a 0.3603 4.24

18 singlet∆E (eV): 7.02Osc. strength : 4.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -12.6785 73a 0.3603 1.19
62a -12.4089 72a -0.7508 3.46
62a -12.4089 73a 0.3603 2.01
63a -12.3169 72a -0.7508 3.14
64a -12.1158 72a -0.7508 2.31
67a -10.8708 73a 0.3603 6.05
67a -10.8708 76a 1.7725 3.41
68a -9.8314 74a 1.5250 19.66
69a -9.7866 74a 1.5250 2.39
69a -9.7866 75a 1.6212 2.19

19 singlet∆E (eV): 7.19Osc. strength : 8.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.2862 72a -0.7508 2.16
59a -12.7378 72a -0.7508 6.63
59a -12.7378 73a 0.3603 1.45
60a -12.6785 72a -0.7508 2.36
61a -12.5515 72a -0.7508 5.05
61a -12.5515 73a 0.3603 2.52
62a -12.4089 72a -0.7508 2.55
62a -12.4089 73a 0.3603 1.22
63a -12.3169 72a -0.7508 2.25
64a -12.1158 72a -0.7508 4.36

20 singlet∆E (eV): 7.30Osc. strength : 2.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 72a -0.7508 10.1
59a -12.7378 73a 0.3603 2.38
60a -12.6785 72a -0.7508 13.14
61a -12.5515 72a -0.7508 5.52
61a -12.5515 73a 0.3603 2.87
64a -12.1158 72a -0.7508 1.72
68a -9.8314 73a 0.3603 1.2
68a -9.8314 74a 1.5250 1.08
68a -9.8314 75a 1.6212 2.91
69a -9.7866 74a 1.5250 3.27

21 singlet∆E (eV): 7.36Osc. strength : 4.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 72a -0.7508 3.1
63a -12.3169 72a -0.7508 7.74
64a -12.1158 72a -0.7508 3.19
67a -10.8708 73a 0.3603 2.82
67a -10.8708 74a 1.5250 4.47
67a -10.8708 76a 1.7725 1.56
68a -9.8314 72a -0.7508 2.43
68a -9.8314 73a 0.3603 18.16
68a -9.8314 74a 1.5250 1.13
68a -9.8314 76a 1.7725 2.77

22 singlet∆E (eV): 7.45Osc. strength : 6.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.2862 72a -0.7508 1.34
59a -12.7378 72a -0.7508 7.9
60a -12.6785 73a 0.3603 3.05
61a -12.5515 72a -0.7508 14.8
61a -12.5515 73a 0.3603 6.66
61a -12.5515 76a 1.7725 1.6
62a -12.4089 72a -0.7508 3.47
63a -12.3169 72a -0.7508 3.55
64a -12.1158 72a -0.7508 1.1
66a -11.0444 73a 0.3603 1.22

23 singlet∆E (eV): 7.46Osc. strength : 2.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 72a -0.7508 11.49
60a -12.6785 72a -0.7508 6.48
60a -12.6785 73a 0.3603 3.14
61a -12.5515 72a -0.7508 4.48
61a -12.5515 73a 0.3603 1.31
63a -12.3169 72a -0.7508 5.38
64a -12.1158 72a -0.7508 12.49
66a -11.0444 73a 0.3603 1.6
67a -10.8708 75a 1.6212 1.26
68a -9.8314 73a 0.3603 2.46

24 singlet∆E (eV): 7.48Osc. strength : 1.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 72a -0.7508 3.54
61a -12.5515 72a -0.7508 7.38
61a -12.5515 73a 0.3603 1.49
61a -12.5515 76a 1.7725 1.56
62a -12.4089 72a -0.7508 15.56
62a -12.4089 73a 0.3603 10.37
62a -12.4089 76a 1.7725 5.99
64a -12.1158 72a -0.7508 1.3
67a -10.8708 72a -0.7508 1.06
67a -10.8708 73a 0.3603 12.09

25 singlet∆E (eV): 7.51Osc. strength : 4.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 72a -0.7508 1.19
60a -12.6785 72a -0.7508 1.12
62a -12.4089 72a -0.7508 5.05
62a -12.4089 73a 0.3603 3.91
62a -12.4089 76a 1.7725 2.14
63a -12.3169 72a -0.7508 11.82
64a -12.1158 72a -0.7508 10.16
64a -12.1158 77a 2.2201 1.09
67a -10.8708 76a 1.7725 1.36
68a -9.8314 73a 0.3603 2.23

26 singlet∆E (eV): 7.60Osc. strength : 7.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.2862 72a -0.7508 1.81
58a -13.4108 73a 0.3603 3.01
59a -12.7378 72a -0.7508 5.12
59a -12.7378 73a 0.3603 2.59
60a -12.6785 73a 0.3603 5.02
61a -12.5515 72a -0.7508 1.08
61a -12.5515 73a 0.3603 4.72
62a -12.4089 72a -0.7508 8.33
62a -12.4089 76a 1.7725 3.01
63a -12.3169 72a -0.7508 2.76

27 singlet∆E (eV): 7.69Osc. strength : 3.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 72a -0.7508 2.62
60a -12.6785 72a -0.7508 8.76
62a -12.4089 72a -0.7508 2.9
63a -12.3169 72a -0.7508 3.04
64a -12.1158 72a -0.7508 3.6
64a -12.1158 73a 0.3603 1.18
67a -10.8708 73a 0.3603 2.73
67a -10.8708 76a 1.7725 2.55
68a -9.8314 73a 0.3603 8.71
68a -9.8314 76a 1.7725 1.05

28 singlet∆E (eV): 7.70Osc. strength : 1.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -13.8681 72a -0.7508 1.17
58a -13.4108 72a -0.7508 1.05
59a -12.7378 72a -0.7508 6.69
60a -12.6785 72a -0.7508 9.16
61a -12.5515 73a 0.3603 2.08
62a -12.4089 72a -0.7508 4.16
63a -12.3169 72a -0.7508 2.87
64a -12.1158 72a -0.7508 5.84
67a -10.8708 75a 1.6212 1.75
67a -10.8708 76a 1.7725 1.07

29 singlet∆E (eV): 7.73Osc. strength : 3.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 73a 0.3603 1.8
60a -12.6785 73a 0.3603 7.07
61a -12.5515 72a -0.7508 1.89
62a -12.4089 72a -0.7508 6.96
62a -12.4089 76a 1.7725 2.07
67a -10.8708 73a 0.3603 8.18
67a -10.8708 74a 1.5250 2.53
68a -9.8314 75a 1.6212 2.64
68a -9.8314 76a 1.7725 12.39
68a -9.8314 77a 2.2201 2.59

30 singlet∆E (eV): 7.82Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 72a -0.7508 4.27
60a -12.6785 72a -0.7508 14.92
61a -12.5515 72a -0.7508 7.98
62a -12.4089 73a 0.3603 2.75
63a -12.3169 73a 0.3603 2
64a -12.1158 73a 0.3603 3.78
67a -10.8708 73a 0.3603 6.46
67a -10.8708 76a 1.7725 2.16
68a -9.8314 74a 1.5250 7.11
69a -9.7866 75a 1.6212 2.26

31 singlet∆E (eV): 7.90Osc. strength : 8.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.1158 73a 0.3603 2.27
67a -10.8708 79a 3.6462 1.66
67a -10.8708 80a 3.8520 1.27
70a -9.6962 78a 3.3448 1.38
71a -8.7105 78a 3.3448 57.51
71a -8.7105 79a 3.6462 3.05
71a -8.7105 80a 3.8520 8.62
71a -8.7105 81a 4.0541 3.4
71a -8.7105 84a 4.7019 1.25

32 singlet∆E (eV): 7.93Osc. strength : 3.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.2862 72a -0.7508 1.44
58a -13.4108 72a -0.7508 1.53
59a -12.7378 72a -0.7508 1.18
59a -12.7378 73a 0.3603 1.29
60a -12.6785 72a -0.7508 6.18
60a -12.6785 73a 0.3603 3.09
61a -12.5515 72a -0.7508 2.19
62a -12.4089 72a -0.7508 2.03
62a -12.4089 73a 0.3603 1.23
63a -12.3169 73a 0.3603 14.54

33 singlet∆E (eV): 7.96Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 75a 1.6212 2.77
63a -12.3169 74a 1.5250 4.64
63a -12.3169 75a 1.6212 33.32
63a -12.3169 76a 1.7725 2
64a -12.1158 74a 1.5250 2.6
64a -12.1158 75a 1.6212 19.51
64a -12.1158 76a 1.7725 2.11
65a -11.4578 75a 1.6212 4.5
66a -11.0444 75a 1.6212 3.55
67a -10.8708 75a 1.6212 3.5

34 singlet∆E (eV): 8.04Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
44a -16.5182 72a -0.7508 1.16
50a -15.1471 72a -0.7508 1.3
55a -14.2862 72a -0.7508 18.84
56a -14.0082 72a -0.7508 4.31
56a -14.0082 73a 0.3603 7.09
57a -13.8681 72a -0.7508 2.52
58a -13.4108 72a -0.7508 6.45
59a -12.7378 72a -0.7508 1.02
59a -12.7378 75a 1.6212 1.03
60a -12.6785 72a -0.7508 8.52

35 singlet∆E (eV): 8.14Osc. strength : 6.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 75a 1.6212 1.3
60a -12.6785 74a 1.5250 6.31
62a -12.4089 73a 0.3603 2
62a -12.4089 74a 1.5250 54.42
62a -12.4089 75a 1.6212 8.68
63a -12.3169 74a 1.5250 1.18
64a -12.1158 74a 1.5250 2.25
67a -10.8708 74a 1.5250 1.16
70a -9.6962 74a 1.5250 4.65
71a -8.7105 74a 1.5250 1.67

36 singlet∆E (eV): 8.17Osc. strength : 3.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 74a 1.5250 2.48
59a -12.7378 75a 1.6212 9.29
60a -12.6785 75a 1.6212 7.13
62a -12.4089 74a 1.5250 4.81
65a -11.4578 74a 1.5250 1.99
65a -11.4578 75a 1.6212 3.32
66a -11.0444 75a 1.6212 3.92
67a -10.8708 75a 1.6212 6.35
68a -9.8314 76a 1.7725 1.09
69a -9.7866 77a 2.2201 4.75

37 singlet∆E (eV): 8.20Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -12.7378 75a 1.6212 1
60a -12.6785 74a 1.5250 2.22
61a -12.5515 73a 0.3603 2.14
61a -12.5515 74a 1.5250 64.79
61a -12.5515 75a 1.6212 8.6
65a -11.4578 74a 1.5250 5.08
65a -11.4578 75a 1.6212 1.63

38 singlet∆E (eV): 8.27Osc. strength : 4.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0082 72a -0.7508 1.07
58a -13.4108 72a -0.7508 2.78
59a -12.7378 75a 1.6212 6.64
60a -12.6785 75a 1.6212 1.51
63a -12.3169 75a 1.6212 3.05
65a -11.4578 75a 1.6212 1.79
67a -10.8708 78a 3.3448 1.28
70a -9.6962 77a 2.2201 4.7
70a -9.6962 81a 4.0541 1.91
71a -8.7105 78a 3.3448 2.72

39 singlet∆E (eV): 8.31Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -14.5574 72a -0.7508 6.15
55a -14.2862 72a -0.7508 1.98
55a -14.2862 73a 0.3603 2.23
56a -14.0082 72a -0.7508 5.63
56a -14.0082 73a 0.3603 1.14
58a -13.4108 72a -0.7508 15.99
58a -13.4108 73a 0.3603 1.35
59a -12.7378 72a -0.7508 1.38
59a -12.7378 77a 2.2201 1.45
60a -12.6785 76a 1.7725 1.1

40 singlet∆E (eV): 8.34Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -13.4108 75a 1.6212 1.08
59a -12.7378 74a 1.5250 3.01
59a -12.7378 75a 1.6212 21.2
59a -12.7378 76a 1.7725 2.6
60a -12.6785 75a 1.6212 2.23
61a -12.5515 75a 1.6212 1.66
62a -12.4089 75a 1.6212 1.4
63a -12.3169 74a 1.5250 1.2
63a -12.3169 75a 1.6212 9.69
63a -12.3169 76a 1.7725 1.25

41 singlet∆E (eV): 8.43Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -14.5574 72a -0.7508 1.15
57a -13.8681 72a -0.7508 1.78
58a -13.4108 72a -0.7508 4.21
61a -12.5515 76a 1.7725 2.49
64a -12.1158 73a 0.3603 1.72
67a -10.8708 73a 0.3603 6.13
67a -10.8708 77a 2.2201 6.59
67a -10.8708 82a 4.0799 2.34
69a -9.7866 75a 1.6212 1.21
70a -9.6962 77a 2.2201 8.09

42 singlet∆E (eV): 8.50Osc. strength : 8.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -14.5574 72a -0.7508 5.36
55a -14.2862 72a -0.7508 2.27
56a -14.0082 73a 0.3603 2.13
57a -13.8681 72a -0.7508 6.72
59a -12.7378 73a 0.3603 1.5
59a -12.7378 77a 2.2201 1.03
60a -12.6785 72a -0.7508 1.76
60a -12.6785 73a 0.3603 3.53
61a -12.5515 73a 0.3603 1.09
62a -12.4089 73a 0.3603 1.52

43 singlet∆E (eV): 8.51Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -14.8047 72a -0.7508 1.09
54a -14.5574 72a -0.7508 16.01
55a -14.2862 72a -0.7508 1.35
55a -14.2862 73a 0.3603 1.09
56a -14.0082 72a -0.7508 6.47
56a -14.0082 73a 0.3603 5.72
58a -13.4108 72a -0.7508 1.97
60a -12.6785 73a 0.3603 1.75
60a -12.6785 77a 2.2201 1.07
61a -12.5515 75a 1.6212 1.08

44 singlet∆E (eV): 8.54Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0082 72a -0.7508 1.07
56a -14.0082 73a 0.3603 1.42
61a -12.5515 76a 1.7725 1.62
68a -9.8314 78a 3.3448 40.13
68a -9.8314 80a 3.8520 5.25
68a -9.8314 81a 4.0541 1.87
69a -9.7866 78a 3.3448 7.89
69a -9.7866 80a 3.8520 1.31
70a -9.6962 78a 3.3448 11.11
71a -8.7105 79a 3.6462 2.54

45 singlet∆E (eV): 8.56Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.1158 73a 0.3603 1.91
67a -10.8708 73a 0.3603 2.24
68a -9.8314 78a 3.3448 13.1
68a -9.8314 80a 3.8520 2.33
69a -9.7866 78a 3.3448 5.64
70a -9.6962 78a 3.3448 28.8
70a -9.6962 80a 3.8520 2.07
71a -8.7105 79a 3.6462 4.03
71a -8.7105 80a 3.8520 13.05
71a -8.7105 82a 4.0799 2.01

46 singlet∆E (eV): 8.63Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -14.5574 72a -0.7508 4
54a -14.5574 73a 0.3603 1.16
55a -14.2862 72a -0.7508 9.96
56a -14.0082 73a 0.3603 1.37
56a -14.0082 76a 1.7725 1.01
58a -13.4108 72a -0.7508 1.22
60a -12.6785 72a -0.7508 1.22
60a -12.6785 73a 0.3603 4.97
61a -12.5515 72a -0.7508 2.9
61a -12.5515 76a 1.7725 3.17

47 singlet∆E (eV): 8.70Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -10.8708 78a 3.3448 1.52
68a -9.8314 78a 3.3448 6.96
68a -9.8314 79a 3.6462 5.21
69a -9.7866 74a 1.5250 1.98
69a -9.7866 75a 1.6212 1.09
69a -9.7866 76a 1.7725 1.57
69a -9.7866 78a 3.3448 16.78
69a -9.7866 79a 3.6462 21.27
69a -9.7866 80a 3.8520 4.19
69a -9.7866 81a 4.0541 3.07

48 singlet∆E (eV): 8.72Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -13.8681 72a -0.7508 1.7
62a -12.4089 76a 1.7725 1.22
67a -10.8708 75a 1.6212 1.52
67a -10.8708 78a 3.3448 1.35
69a -9.7866 78a 3.3448 7.97
69a -9.7866 79a 3.6462 8.38
69a -9.7866 80a 3.8520 1.09
70a -9.6962 79a 3.6462 8.57
70a -9.6962 80a 3.8520 6.29
70a -9.6962 81a 4.0541 3.88

49 singlet∆E (eV): 8.79Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -15.1471 72a -0.7508 1.13
52a -14.7066 72a -0.7508 2.01
54a -14.5574 72a -0.7508 1.65
55a -14.2862 72a -0.7508 2.4
61a -12.5515 72a -0.7508 9.32
61a -12.5515 73a 0.3603 2.66
61a -12.5515 74a 1.5250 1.91
61a -12.5515 76a 1.7725 4.55
61a -12.5515 77a 2.2201 1.77
62a -12.4089 72a -0.7508 11.1

50 singlet∆E (eV): 8.84Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -14.6104 72a -0.7508 1.98
54a -14.5574 72a -0.7508 3.83
54a -14.5574 73a 0.3603 1.19
57a -13.8681 72a -0.7508 2.69
59a -12.7378 77a 2.2201 1.36
60a -12.6785 73a 0.3603 4.7
62a -12.4089 72a -0.7508 1.5
62a -12.4089 73a 0.3603 2.59
62a -12.4089 76a 1.7725 1.29
63a -12.3169 77a 2.2201 1.37

Final results

Total Energy -919.44338543 Eh
Final Single Point Energy -919.38444433
CPCM Dielectric -0.01666252 Eh
Nuclear Repulsion 1492.45877232 Eh
Dispersion correction -0.085085628 Eh

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