GENERAL INFO

Title: /Testing_functionals_for_UV 1_CAM-B3LYP_Closed_UV_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321394
Program: Orca 5.0.4 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( CAM-B3LYP )

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 1.340189
C1 H22 1.081151
C1 C2 1.450051
C2 H23 1.080857
C2 C3 1.330165
C3 C4 1.496324
C3 H24 1.080948
C4 C5 1.519267
C4 C15 1.547459
C4 H25 1.102478
C5 C7 1.347993
C5 C6 1.441060
C6 H26 1.081669
C7 H27 1.080125
C7 C8 1.428063
C8 C11 1.338175
C8 C9 1.485017
C9 O13 1.186296
C9 O10 1.374019
O10 C12 1.396676
C11 C12 1.472736
C11 C15 1.492932
C12 O14 1.185189
C15 H28 1.097662
C15 C16 1.512182
C16 C17 1.388964
C16 C21 1.385686
C17 C18 1.382381
C17 H29 1.082330
C18 C19 1.385596
C18 H30 1.080956
C19 C20 1.383023
C19 H31 1.080824
C20 H32 1.080999
C20 C21 1.385065
C21 H33 1.082006

Solvation input

CPCM Dielectric -0.01914796Eh

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 -918.69341195 Eh
Nuclear Repulsion 1567.31001564 Eh
Electronic Energy -2486.00342759 Eh
One Electron Energy -4359.76076737 Eh
Two Electron Energy 1873.75733978 Eh
Potential Energy -1833.69622704 Eh
Kinetic Energy 915.00281509 Eh
Virial Ratio 2.00403343
Dispersion correction -0.040111511 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.38455 10.39523 -2.98932
y -11.04477 10.16511 -0.87965
z 5.38591 -4.37219 1.01373
μ [Debye] 8.32898

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 -33.761839 0.00 0 0.0000
1 singlet -33.655558 2.89 23326 428.711 2.99E-01 1.99 5.54E-02 -4.74E-01 2.05
2 singlet -33.610329 4.12 33253 300.732 1.96E-02 3.60E-01 1.62E-01 -1.96E-01 4.41E-01
3 singlet -33.600685 4.39 35369 282.736 1.92E-01 -7.69E-02 -1.27 4.06E-01 1.33
4 singlet -33.591346 4.64 37419 267.248 6.74E-02 2.18E-02 7.31E-01 -2.38E-01 7.70E-01
5 singlet -33.587976 4.73 38159 262.067 7.74E-04 -1.79E-02 -5.53E-03 7.95E-02 8.17E-02
6 singlet -33.584813 4.82 38853 257.385 1.02E-01 -4.14E-01 8.13E-01 -1.88E-01 9.32E-01
7 singlet -33.577610 5.01 40434 247.322 3.32E-03 -7.42E-02 1.44E-01 -2.38E-02 1.64E-01
8 singlet -33.559055 5.52 44506 224.692 1.99E-03 -1.16E-01 -1.34E-02 -3.26E-02 1.21E-01
9 singlet -33.551005 5.74 46273 216.113 3.44E-02 -4.74E-01 1.31E-01 -5.49E-02 4.95E-01
10 singlet -33.549622 5.77 46576 214.705 5.45E-02 -2.50E-01 -5.21E-01 2.26E-01 6.20E-01
11 singlet -33.544874 5.90 47618 210.006 8.66E-02 -5.49E-01 5.20E-01 1.63E-01 7.73E-01
12 singlet -33.539442 6.05 48810 204.877 3.73E-03 1.43E-01 -6.34E-02 -2.17E-02 1.58E-01
13 singlet -33.534969 6.17 49792 200.837 9.82E-02 7.05E-01 -3.88E-01 -2.25E-02 8.05E-01
14 singlet -33.532229 6.25 50394 198.440 6.20E-02 5.51E-01 -3.00E-01 -1.04E-01 6.36E-01
15 singlet -33.528794 6.34 51147 195.515 3.25E-01 1.36 -3.39E-01 -3.50E-01 1.44
16 singlet -33.527911 6.37 51341 194.778 6.92E-03 -4.62E-02 1.97E-01 5.67E-02 2.10E-01
17 singlet -33.524035 6.47 52192 191.603 6.08E-02 2.32E-01 -5.72E-01 4.67E-02 6.19E-01
18 singlet -33.522623 6.51 52502 190.472 1.75E-02 -1.04E-01 -2.07E-02 -3.14E-01 3.31E-01
19 singlet -33.520973 6.55 52864 189.167 2.38E-01 -8.11E-01 -6.25E-01 6.58E-01 1.21
20 singlet -33.515916 6.69 53974 185.277 1.51E-01 5.04E-01 6.96E-01 -4.26E-01 9.60E-01
21 singlet -33.513075 6.77 54597 183.161 1.46E-01 -2.41E-01 9.08E-01 -4.93E-02 9.41E-01
22 singlet -33.508255 6.90 55655 179.680 2.15E-01 7.98E-01 -7.97E-01 -4.07E-02 1.12
23 singlet -33.504002 7.02 56588 176.716 1.22E-01 7.86E-01 3.04E-01 -3.81E-02 8.44E-01
24 singlet -33.502518 7.06 56914 175.704 3.35E-02 1.70E-01 -3.84E-01 1.32E-01 4.40E-01
25 singlet -33.498249 7.17 57851 172.859 1.67E-01 -3.34E-01 8.37E-01 -3.76E-01 9.77E-01
26 singlet -33.497228 7.20 58075 172.192 2.75E-01 8.51E-02 -2.21E-01 1.22 1.24
27 singlet -33.495545 7.25 58445 171.104 3.46E-01 -6.24E-02 3.22E-01 1.35 1.39
28 singlet -33.492902 7.32 59025 169.422 1.03 -5.23E-01 2.32 2.85E-01 2.39
29 singlet -33.490912 7.37 59461 168.178 9.89E-02 3.03E-01 -6.56E-01 -1.56E-01 7.40E-01
30 singlet -33.488970 7.43 59888 166.981 1.49E-02 -6.79E-02 1.08E-01 -2.56E-01 2.86E-01
31 singlet -33.488725 7.43 59942 166.831 4.57E-02 8.74E-02 9.68E-02 -4.83E-01 5.01E-01
32 singlet -33.483950 7.56 60990 163.964 2.16E-02 1.62E-01 -1.70E-01 2.47E-01 3.41E-01
33 singlet -33.483187 7.58 61157 163.516 9.28E-02 -3.67E-01 3.17E-01 -5.13E-01 7.07E-01
34 singlet -33.481512 7.63 61524 162.539 1.45E-02 7.58E-02 1.33E-01 2.32E-01 2.78E-01
35 singlet -33.479569 7.68 61951 161.419 8.65E-02 -2.97E-01 3.25E-01 -5.15E-01 6.78E-01
36 singlet -33.478846 7.70 62110 161.007 2.28E-02 -3.33E-01 -5.26E-02 8.52E-02 3.47E-01
37 singlet -33.476072 7.78 62719 159.444 1.77E-03 2.72E-02 1.84E-02 -9.07E-02 9.65E-02
38 singlet -33.474432 7.82 63078 158.535 2.69E-02 -1.25E-01 9.55E-02 3.40E-01 3.75E-01
39 singlet -33.472681 7.87 63463 157.574 7.80E-02 6.01E-01 8.22E-02 1.91E-01 6.36E-01
40 singlet -33.471749 7.89 63667 157.068 6.23E-03 3.42E-02 8.61E-02 -1.53E-01 1.79E-01
41 singlet -33.471280 7.91 63770 156.815 1.38E-02 -1.56E-01 2.15E-01 -2.68E-02 2.67E-01
42 singlet -33.470073 7.94 64035 156.166 1.67E-02 -2.04E-01 -1.16E-01 1.75E-01 2.93E-01
43 singlet -33.469304 7.96 64204 155.755 4.38E-02 -2.86E-01 -1.07E-01 3.62E-01 4.74E-01
44 singlet -33.468849 7.97 64304 155.514 5.57E-03 -1.62E-01 -4.06E-02 2.53E-02 1.68E-01
45 singlet -33.467096 8.02 64689 154.588 8.49E-03 -6.55E-02 8.21E-03 1.97E-01 2.07E-01
46 singlet -33.467009 8.02 64708 154.543 1.24E-02 -1.14E-01 -1.84E-01 1.28E-01 2.51E-01
47 singlet -33.463551 8.12 65466 152.752 4.87E-02 -3.55E-01 -1.94E-01 2.84E-01 4.95E-01
48 singlet -33.462181 8.15 65767 152.053 2.61E-02 8.04E-03 -3.61E-01 9.32E-03 3.62E-01
49 singlet -33.461620 8.17 65890 151.769 2.95E-02 3.04E-01 1.40E-01 -1.88E-01 3.84E-01
50 singlet -33.460736 8.19 66084 151.323 2.80E-02 -8.53E-02 3.31E-01 1.49E-01 3.73E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.89Osc. strength : 2.99E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -9.2495 73a -0.3887 1.28
71a -7.2460 72a -1.9604 95.24

2 singlet∆E (eV): 4.12Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -10.0626 72a -1.9604 24.98
67a -10.0626 73a -0.3887 2.39
70a -8.4829 72a -1.9604 68.54

3 singlet∆E (eV): 4.39Osc. strength : 1.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -7.2460 73a -0.3887 94.48

4 singlet∆E (eV): 4.64Osc. strength : 6.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -10.0626 72a -1.9604 38.99
67a -10.0626 73a -0.3887 4.4
68a -9.2495 72a -1.9604 16.65
69a -8.6599 72a -1.9604 9.97
70a -8.4829 72a -1.9604 21.3

5 singlet∆E (eV): 4.73Osc. strength : 7.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -10.0626 72a -1.9604 3.15
68a -9.2495 72a -1.9604 4.15
69a -8.6599 72a -1.9604 88.62
70a -8.4829 72a -1.9604 1.95

6 singlet∆E (eV): 4.82Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -10.0626 72a -1.9604 15.08
67a -10.0626 73a -0.3887 1.25
68a -9.2495 72a -1.9604 67.48
70a -8.4829 72a -1.9604 4.44
71a -7.2460 76a 1.4146 2.2

7 singlet∆E (eV): 5.01Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.3985 72a -1.9604 1.83
64a -10.9619 72a -1.9604 17.25
64a -10.9619 73a -0.3887 2.88
65a -10.6759 72a -1.9604 2.37
66a -10.5443 72a -1.9604 60.88
66a -10.5443 73a -0.3887 4.12
67a -10.0626 77a 2.0539 1.38
67a -10.0626 78a 2.3130 1.78

8 singlet∆E (eV): 5.52Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -8.6599 73a -0.3887 2.49
69a -8.6599 74a 0.6712 15.51
69a -8.6599 75a 0.7984 23.56
70a -8.4829 73a -0.3887 1.17
70a -8.4829 74a 0.6712 26.43
70a -8.4829 75a 0.7984 13.73
70a -8.4829 76a 1.4146 2.05
71a -7.2460 74a 0.6712 9.91
71a -7.2460 75a 0.7984 2.7

9 singlet∆E (eV): 5.74Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.6759 72a -1.9604 2.77
68a -9.2495 72a -1.9604 1.52
69a -8.6599 74a 0.6712 2.08
69a -8.6599 75a 0.7984 1.2
70a -8.4829 73a -0.3887 1.45
70a -8.4829 74a 0.6712 2.25
70a -8.4829 75a 0.7984 1.96
71a -7.2460 74a 0.6712 49.41
71a -7.2460 76a 1.4146 30.77

10 singlet∆E (eV): 5.77Osc. strength : 5.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.7373 72a -1.9604 1.79
59a -11.7763 72a -1.9604 1.6
60a -11.4755 72a -1.9604 1.25
60a -11.4755 73a -0.3887 2.56
62a -11.2141 72a -1.9604 2.44
63a -11.1687 72a -1.9604 2.25
64a -10.9619 72a -1.9604 24.07
65a -10.6759 72a -1.9604 29.37
66a -10.5443 72a -1.9604 16.2
66a -10.5443 73a -0.3887 3.34

11 singlet∆E (eV): 5.90Osc. strength : 8.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -10.9619 72a -1.9604 1.71
70a -8.4829 74a 0.6712 1.11
70a -8.4829 75a 0.7984 1.09
71a -7.2460 74a 0.6712 16.19
71a -7.2460 75a 0.7984 60.72
71a -7.2460 76a 1.4146 12.03

12 singlet∆E (eV): 6.05Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.3985 72a -1.9604 3.28
61a -11.3985 73a -0.3887 2.17
64a -10.9619 72a -1.9604 1.04
65a -10.6759 72a -1.9604 2.5
66a -10.5443 72a -1.9604 1.04
67a -10.0626 72a -1.9604 1.7
69a -8.6599 75a 0.7984 2.04
70a -8.4829 73a -0.3887 74.99
70a -8.4829 74a 0.6712 2.22
71a -7.2460 74a 0.6712 2.07

13 singlet∆E (eV): 6.17Osc. strength : 9.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7763 72a -1.9604 3.3
60a -11.4755 72a -1.9604 4.15
61a -11.3985 72a -1.9604 5.55
64a -10.9619 72a -1.9604 2.97
66a -10.5443 72a -1.9604 1.65
68a -9.2495 73a -0.3887 28.99
70a -8.4829 74a 0.6712 1.86
71a -7.2460 74a 0.6712 8.79
71a -7.2460 75a 0.7984 16.02
71a -7.2460 76a 1.4146 17.28

14 singlet∆E (eV): 6.25Osc. strength : 6.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.3985 72a -1.9604 4.37
64a -10.9619 72a -1.9604 4.02
65a -10.6759 72a -1.9604 18.15
68a -9.2495 73a -0.3887 34.74
71a -7.2460 74a 0.6712 7.76
71a -7.2460 75a 0.7984 10.89
71a -7.2460 76a 1.4146 9.1

15 singlet∆E (eV): 6.34Osc. strength : 3.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7763 72a -1.9604 5.65
59a -11.7763 73a -0.3887 1.12
60a -11.4755 72a -1.9604 6.01
61a -11.3985 72a -1.9604 5.68
62a -11.2141 72a -1.9604 5.52
64a -10.9619 72a -1.9604 14.54
65a -10.6759 72a -1.9604 20.97
66a -10.5443 72a -1.9604 2.94
66a -10.5443 73a -0.3887 1.46
68a -9.2495 72a -1.9604 3.01

16 singlet∆E (eV): 6.37Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.4755 72a -1.9604 1.79
61a -11.3985 72a -1.9604 4.18
67a -10.0626 73a -0.3887 1.45
69a -8.6599 73a -0.3887 8.5
69a -8.6599 74a 0.6712 24.05
69a -8.6599 75a 0.7984 6.23
70a -8.4829 73a -0.3887 1.18
70a -8.4829 74a 0.6712 12.47
70a -8.4829 75a 0.7984 25.96
71a -7.2460 75a 0.7984 3.64

17 singlet∆E (eV): 6.47Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.1956 72a -1.9604 2.04
58a -12.1956 73a -0.3887 1.32
59a -11.7763 72a -1.9604 6.76
60a -11.4755 72a -1.9604 2.43
61a -11.3985 72a -1.9604 31.24
61a -11.3985 73a -0.3887 2.2
62a -11.2141 72a -1.9604 8.87
63a -11.1687 72a -1.9604 5.05
67a -10.0626 72a -1.9604 1.26
67a -10.0626 73a -0.3887 3.5

18 singlet∆E (eV): 6.51Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -8.6599 73a -0.3887 78.9
69a -8.6599 74a 0.6712 1.6
69a -8.6599 75a 0.7984 2.73
69a -8.6599 76a 1.4146 1.13
70a -8.4829 74a 0.6712 9.11
70a -8.4829 75a 0.7984 1.5

19 singlet∆E (eV): 6.55Osc. strength : 2.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7763 72a -1.9604 6.11
60a -11.4755 72a -1.9604 5.75
61a -11.3985 72a -1.9604 2.62
62a -11.2141 72a -1.9604 12.08
62a -11.2141 73a -0.3887 1.2
63a -11.1687 72a -1.9604 6.63
64a -10.9619 72a -1.9604 2.31
65a -10.6759 72a -1.9604 8.77
65a -10.6759 73a -0.3887 1.24
68a -9.2495 73a -0.3887 12.06

20 singlet∆E (eV): 6.69Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.3985 72a -1.9604 3.61
62a -11.2141 72a -1.9604 16.84
63a -11.1687 72a -1.9604 6.51
65a -10.6759 72a -1.9604 3.44
68a -9.2495 73a -0.3887 2.65
71a -7.2460 76a 1.4146 3.1
71a -7.2460 77a 2.0539 35.91
71a -7.2460 78a 2.3130 13.3
71a -7.2460 80a 2.7379 1.84
71a -7.2460 81a 2.8025 1.6

21 singlet∆E (eV): 6.77Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.7373 72a -1.9604 5.74
59a -11.7763 72a -1.9604 2.32
60a -11.4755 72a -1.9604 21.09
60a -11.4755 73a -0.3887 3.02
61a -11.3985 72a -1.9604 10.27
62a -11.2141 72a -1.9604 2.58
63a -11.1687 72a -1.9604 3.08
64a -10.9619 73a -0.3887 12.24
65a -10.6759 73a -0.3887 5.72
66a -10.5443 72a -1.9604 5.56

22 singlet∆E (eV): 6.90Osc. strength : 2.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 1.37
56a -12.7373 72a -1.9604 1.27
57a -12.6206 72a -1.9604 3.41
59a -11.7763 72a -1.9604 22.36
61a -11.3985 72a -1.9604 1.55
62a -11.2141 72a -1.9604 9.24
63a -11.1687 72a -1.9604 2.12
64a -10.9619 72a -1.9604 8.96
64a -10.9619 73a -0.3887 3.19
66a -10.5443 73a -0.3887 1.38

23 singlet∆E (eV): 7.02Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.4755 72a -1.9604 1.96
67a -10.0626 73a -0.3887 1.42
68a -9.2495 77a 2.0539 1.62
68a -9.2495 78a 2.3130 1.28
69a -8.6599 75a 0.7984 2.48
71a -7.2460 77a 2.0539 22.04
71a -7.2460 78a 2.3130 52.67
71a -7.2460 81a 2.8025 3.5

24 singlet∆E (eV): 7.06Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 4.15
56a -12.7373 72a -1.9604 5.02
57a -12.6206 72a -1.9604 4.52
59a -11.7763 72a -1.9604 3.46
62a -11.2141 72a -1.9604 21.72
63a -11.1687 72a -1.9604 40.51
64a -10.9619 72a -1.9604 2.9
64a -10.9619 73a -0.3887 1.37
66a -10.5443 73a -0.3887 2.83
67a -10.0626 73a -0.3887 1.54

25 singlet∆E (eV): 7.17Osc. strength : 1.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 4.12
56a -12.7373 72a -1.9604 6.44
57a -12.6206 72a -1.9604 1.05
59a -11.7763 72a -1.9604 14.26
60a -11.4755 73a -0.3887 5.02
62a -11.2141 72a -1.9604 1.22
63a -11.1687 72a -1.9604 14.86
65a -10.6759 73a -0.3887 2.33
66a -10.5443 73a -0.3887 12.36
67a -10.0626 72a -1.9604 1.91

26 singlet∆E (eV): 7.20Osc. strength : 2.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 1.3
63a -11.1687 72a -1.9604 1.98
66a -10.5443 73a -0.3887 1.2
69a -8.6599 74a 0.6712 5.09
69a -8.6599 75a 0.7984 15.82
70a -8.4829 74a 0.6712 10.97
70a -8.4829 75a 0.7984 8.55
71a -7.2460 79a 2.6938 32.92
71a -7.2460 80a 2.7379 6.43

27 singlet∆E (eV): 7.25Osc. strength : 3.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -8.6599 74a 0.6712 1.42
69a -8.6599 75a 0.7984 19.83
70a -8.4829 74a 0.6712 15.72
70a -8.4829 75a 0.7984 3.2
71a -7.2460 79a 2.6938 30.76
71a -7.2460 80a 2.7379 9.57
71a -7.2460 82a 2.9559 5.8

28 singlet∆E (eV): 7.32Osc. strength : 1.03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7763 72a -1.9604 3.23
69a -8.6599 74a 0.6712 29.06
69a -8.6599 75a 0.7984 10.29
70a -8.4829 74a 0.6712 6.69
70a -8.4829 75a 0.7984 27.04
71a -7.2460 77a 2.0539 2.39
71a -7.2460 79a 2.6938 1.35
71a -7.2460 81a 2.8025 5.28

29 singlet∆E (eV): 7.37Osc. strength : 9.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.7373 72a -1.9604 2.99
57a -12.6206 72a -1.9604 1.51
59a -11.7763 72a -1.9604 1.13
60a -11.4755 72a -1.9604 26.24
61a -11.3985 72a -1.9604 3.07
64a -10.9619 73a -0.3887 2.11
65a -10.6759 73a -0.3887 6.85
66a -10.5443 73a -0.3887 1.94
67a -10.0626 73a -0.3887 3.38
68a -9.2495 74a 0.6712 1.39

30 singlet∆E (eV): 7.43Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 1.21
56a -12.7373 72a -1.9604 2.03
57a -12.6206 72a -1.9604 3.72
58a -12.1956 72a -1.9604 1.65
59a -11.7763 72a -1.9604 4.32
60a -11.4755 72a -1.9604 7.31
61a -11.3985 72a -1.9604 1.91
61a -11.3985 73a -0.3887 1.23
62a -11.2141 72a -1.9604 2.4
63a -11.1687 72a -1.9604 1.21

31 singlet∆E (eV): 7.43Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4626 72a -1.9604 2.25
54a -13.3877 72a -1.9604 1.4
55a -13.0619 72a -1.9604 20.34
56a -12.7373 72a -1.9604 1.68
57a -12.6206 72a -1.9604 6.34
58a -12.1956 72a -1.9604 5.01
58a -12.1956 73a -0.3887 1.03
59a -11.7763 72a -1.9604 1.68
59a -11.7763 73a -0.3887 1.65
60a -11.4755 72a -1.9604 4.66

32 singlet∆E (eV): 7.56Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 8.17
56a -12.7373 72a -1.9604 3.09
58a -12.1956 73a -0.3887 1.37
59a -11.7763 72a -1.9604 2.04
60a -11.4755 73a -0.3887 1.56
61a -11.3985 72a -1.9604 4.57
61a -11.3985 73a -0.3887 9.57
61a -11.3985 76a 1.4146 1.56
62a -11.2141 72a -1.9604 2.33
62a -11.2141 73a -0.3887 2.59

33 singlet∆E (eV): 7.58Osc. strength : 9.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.7373 72a -1.9604 1.01
57a -12.6206 72a -1.9604 1.01
61a -11.3985 72a -1.9604 1.09
64a -10.9619 73a -0.3887 2.8
65a -10.6759 73a -0.3887 9.82
68a -9.2495 74a 0.6712 6.08
70a -8.4829 77a 2.0539 1.04
71a -7.2460 78a 2.3130 1.87
71a -7.2460 79a 2.6938 6.12
71a -7.2460 80a 2.7379 15.02

34 singlet∆E (eV): 7.63Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 3.86
56a -12.7373 72a -1.9604 14.46
59a -11.7763 72a -1.9604 1.31
61a -11.3985 73a -0.3887 5.33
62a -11.2141 73a -0.3887 1.48
63a -11.1687 72a -1.9604 1.05
64a -10.9619 72a -1.9604 6.71
64a -10.9619 76a 1.4146 1.91
66a -10.5443 73a -0.3887 17.6
67a -10.0626 77a 2.0539 1.03

35 singlet∆E (eV): 7.68Osc. strength : 8.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -12.6206 72a -1.9604 7.52
59a -11.7763 73a -0.3887 1.43
61a -11.3985 73a -0.3887 2.42
63a -11.1687 72a -1.9604 1.15
63a -11.1687 74a 0.6712 1.26
65a -10.6759 73a -0.3887 24.65
66a -10.5443 73a -0.3887 3.55
67a -10.0626 73a -0.3887 3.03
68a -9.2495 75a 0.7984 6.1
68a -9.2495 76a 1.4146 2.89

36 singlet∆E (eV): 7.70Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -11.2141 74a 0.6712 1.77
63a -11.1687 74a 0.6712 4.97
63a -11.1687 75a 0.7984 1.22
65a -10.6759 74a 0.6712 1.71
68a -9.2495 74a 0.6712 43.19
68a -9.2495 76a 1.4146 5.53
70a -8.4829 76a 1.4146 8.09
71a -7.2460 79a 2.6938 2.72
71a -7.2460 80a 2.7379 1.51
71a -7.2460 81a 2.8025 5.59

37 singlet∆E (eV): 7.78Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.7373 72a -1.9604 2.73
62a -11.2141 75a 0.7984 2.42
63a -11.1687 73a -0.3887 1.63
63a -11.1687 74a 0.6712 4.31
63a -11.1687 75a 0.7984 5.74
65a -10.6759 73a -0.3887 4.59
65a -10.6759 74a 0.6712 2.25
65a -10.6759 75a 0.7984 1.5
66a -10.5443 74a 0.6712 1.91
68a -9.2495 74a 0.6712 2.33

38 singlet∆E (eV): 7.82Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.1623 72a -1.9604 1
51a -13.7852 72a -1.9604 1.36
56a -12.7373 72a -1.9604 5.33
57a -12.6206 72a -1.9604 1.26
57a -12.6206 73a -0.3887 1.33
58a -12.1956 72a -1.9604 1.96
58a -12.1956 73a -0.3887 1.31
59a -11.7763 72a -1.9604 1.71
60a -11.4755 73a -0.3887 2.61
61a -11.3985 73a -0.3887 2.82

39 singlet∆E (eV): 7.87Osc. strength : 7.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.1623 72a -1.9604 1.15
58a -12.1956 72a -1.9604 3.2
59a -11.7763 73a -0.3887 1.73
60a -11.4755 74a 0.6712 1.11
63a -11.1687 75a 0.7984 1.17
65a -10.6759 73a -0.3887 2.85
66a -10.5443 73a -0.3887 3.15
66a -10.5443 74a 0.6712 3.1
68a -9.2495 75a 0.7984 2.71
68a -9.2495 79a 2.6938 1.2

40 singlet∆E (eV): 7.89Osc. strength : 6.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.4755 73a -0.3887 1.39
60a -11.4755 74a 0.6712 1.93
60a -11.4755 75a 0.7984 3.71
61a -11.3985 73a -0.3887 2.37
61a -11.3985 75a 0.7984 1.04
62a -11.2141 73a -0.3887 1.37
62a -11.2141 74a 0.6712 5.01
62a -11.2141 75a 0.7984 4.62
63a -11.1687 73a -0.3887 1.57
63a -11.1687 74a 0.6712 8.39

41 singlet∆E (eV): 7.91Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 1.61
57a -12.6206 72a -1.9604 2.97
58a -12.1956 72a -1.9604 1.12
62a -11.2141 74a 0.6712 5.3
62a -11.2141 75a 0.7984 1.35
63a -11.1687 74a 0.6712 15.43
63a -11.1687 75a 0.7984 4.57
64a -10.9619 74a 0.6712 1.78
65a -10.6759 74a 0.6712 2.39
65a -10.6759 75a 0.7984 1.35

42 singlet∆E (eV): 7.94Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -13.9520 72a -1.9604 1.22
57a -12.6206 72a -1.9604 2.83
58a -12.1956 72a -1.9604 5.01
59a -11.7763 74a 0.6712 2.77
60a -11.4755 74a 0.6712 15.93
61a -11.3985 74a 0.6712 5.31
62a -11.2141 74a 0.6712 2.36
63a -11.1687 75a 0.7984 1.22
64a -10.9619 74a 0.6712 4.67
64a -10.9619 76a 1.4146 1.16

43 singlet∆E (eV): 7.96Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 1.13
57a -12.6206 72a -1.9604 2.57
59a -11.7763 73a -0.3887 1.06
60a -11.4755 75a 0.7984 3.45
61a -11.3985 75a 0.7984 1.16
62a -11.2141 75a 0.7984 7.29
63a -11.1687 74a 0.6712 2.66
63a -11.1687 75a 0.7984 11.87
64a -10.9619 73a -0.3887 4.45
64a -10.9619 75a 0.7984 5.69

44 singlet∆E (eV): 7.97Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.1623 72a -1.9604 1.27
55a -13.0619 72a -1.9604 2.24
58a -12.1956 72a -1.9604 5.03
59a -11.7763 72a -1.9604 1.45
60a -11.4755 74a 0.6712 1.69
60a -11.4755 75a 0.7984 1.44
63a -11.1687 74a 0.6712 4.72
64a -10.9619 73a -0.3887 3.28
65a -10.6759 73a -0.3887 3.34
65a -10.6759 74a 0.6712 2.19

45 singlet∆E (eV): 8.02Osc. strength : 8.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -12.6206 72a -1.9604 5.22
58a -12.1956 72a -1.9604 1.21
59a -11.7763 75a 0.7984 2.07
60a -11.4755 73a -0.3887 1.13
60a -11.4755 75a 0.7984 6.95
61a -11.3985 73a -0.3887 2.11
61a -11.3985 75a 0.7984 2.65
62a -11.2141 74a 0.6712 1.82
63a -11.1687 73a -0.3887 1.04
63a -11.1687 74a 0.6712 6.98

46 singlet∆E (eV): 8.02Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -12.6206 72a -1.9604 1.41
58a -12.1956 72a -1.9604 1.72
60a -11.4755 75a 0.7984 1.3
63a -11.1687 74a 0.6712 1.08
63a -11.1687 75a 0.7984 1.71
66a -10.5443 75a 0.7984 2.29
68a -9.2495 74a 0.6712 1.48
69a -8.6599 76a 1.4146 14.21
69a -8.6599 77a 2.0539 36.15
69a -8.6599 78a 2.3130 1.61

47 singlet∆E (eV): 8.12Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4626 72a -1.9604 4.09
56a -12.7373 72a -1.9604 4.08
57a -12.6206 72a -1.9604 17.57
58a -12.1956 72a -1.9604 2.62
59a -11.7763 75a 0.7984 1.15
60a -11.4755 75a 0.7984 4.06
61a -11.3985 75a 0.7984 1.73
63a -11.1687 75a 0.7984 5.87
64a -10.9619 73a -0.3887 3.48
65a -10.6759 73a -0.3887 2.35

48 singlet∆E (eV): 8.15Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.7373 72a -1.9604 1.94
64a -10.9619 73a -0.3887 1.8
69a -8.6599 75a 0.7984 1.19
69a -8.6599 76a 1.4146 57.75
69a -8.6599 77a 2.0539 4.79
69a -8.6599 78a 2.3130 10.55
69a -8.6599 80a 2.7379 4.29
69a -8.6599 83a 3.1879 1.88
69a -8.6599 85a 3.7230 1.23
71a -7.2460 84a 3.5514 2.03

49 singlet∆E (eV): 8.17Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 13.19
56a -12.7373 72a -1.9604 16.25
57a -12.6206 72a -1.9604 4.68
58a -12.1956 72a -1.9604 4.9
61a -11.3985 72a -1.9604 1.86
63a -11.1687 74a 0.6712 1.02
63a -11.1687 75a 0.7984 2.46
64a -10.9619 73a -0.3887 5.53
66a -10.5443 72a -1.9604 1.52
66a -10.5443 76a 1.4146 1.36

50 singlet∆E (eV): 8.19Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0619 72a -1.9604 2.38
58a -12.1956 72a -1.9604 6.44
60a -11.4755 73a -0.3887 1.9
61a -11.3985 73a -0.3887 1.69
62a -11.2141 73a -0.3887 1.13
63a -11.1687 73a -0.3887 1.15
64a -10.9619 73a -0.3887 1.66
68a -9.2495 74a 0.6712 1.28
68a -9.2495 76a 1.4146 5.72
69a -8.6599 76a 1.4146 1.56

Final results

Total Energy -918.69341195 Eh
Final Single Point Energy -918.62724259
CPCM Dielectric -0.01914796 Eh
Nuclear Repulsion 1567.31001564 Eh
Dispersion correction -0.040111511 Eh

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