GENERAL INFO

Title: 1,2,3,4,5,6,7-heptaaza_Cs_SOS1-PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494690
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C5H2N8
Calculation type: Single point
Method: TDDFT ( PBE )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C4 1.387660
N1 C3 1.377200
N1 C2 1.384100
C2 C13 1.420130
C2 N5 1.325230
C3 N11 1.385900
C3 N6 1.310080
C4 N12 1.393391
C4 N7 1.303679
N5 N8 1.359160
N6 N9 1.377162
N7 C10 1.368383
N8 N11 1.289649
N9 N12 1.280757
C10 C13 1.370700
C10 H14 1.082660
C13 H15 1.079120

Total SCF energy

Value Units
Total Energy -627.18312476562755 Eh
Nuclear Repulsion 751.24386905020151 Eh
Electronic Energy -1378.42699204959899 Eh
One Electron Energy -2339.26628579277576 Eh
Two Electron Energy 960.83929374317677 Eh
Potential Energy -1252.08173256938835 Eh
Kinetic Energy 624.89860780376091 Eh
Virial Ratio 2.00365582021361

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x 0.000000000 0.000000099 0.000000099
y -6.024136733 3.981253692 -2.042883041
z -1.804521480 1.134882806 -0.669638675
μ [Debye] 5.464444261

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 -23.048882 0.00 0 0.0000
1 0-1A -> 1-1A singlet -22.956020 2.53 20381 490.663 4.52E-03 0.00 2.50E-01 1.00E-01 2.70E-01
2 0-1A -> 1-3A singlet -22.952770 2.62 21094 474.074 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 2-3A singlet -22.951215 2.66 21435 466.523 0.00 0.00 0.00 0.00 9.53E-07
4 0-1A -> 3-3A singlet -22.943760 2.86 23071 433.440 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 4-3A singlet -22.926472 3.33 26866 372.225 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 2-1A singlet -22.921626 3.46 27929 358.051 6.00E-05 -2.65E-02 0.00 0.00 2.66E-02
7 0-1A -> 5-3A singlet -22.921042 3.48 28058 356.414 0.00 0.00 0.00 0.00 9.53E-07
8 0-1A -> 3-1A singlet -22.910884 3.76 30287 330.178 1.02E-02 -3.33E-01 0.00 0.00 3.33E-01
9 0-1A -> 6-3A singlet -22.899382 4.07 32811 304.776 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 7-3A singlet -22.897151 4.13 33301 300.296 0.00 0.00 0.00 0.00 9.53E-07
11 0-1A -> 4-1A -22.895872 4.16 33582 297.785 3.39E-04 -5.76E-02 -1.39E-04 -1.10E-04 5.77E-02
12 0-1A -> 6-1A -22.892508 4.26 34320 291.379 3.03E-05 1.70E-02 -1.00E-05 1.00E-05 1.70E-02
13 0-1A -> 5-1A -22.890217 4.32 34823 287.171 3.85E-01 1.00E-05 -1.49 -1.19 1.90
14 0-1A -> 7-1A -22.883339 4.50 36332 275.240 2.87E-01 0.00 -1.00 1.26 1.61
15 0-1A -> 8-1A -22.871535 4.83 38923 256.920 1.42E-03 -1.09E-01 0.00 0.00 1.09E-01
16 0-1A -> 9-3A -22.862356 5.08 40937 244.278 0.00 0.00 0.00 0.00 9.53E-07
17 0-1A -> 8-3A -22.861110 5.11 41211 242.656 0.00 0.00 0.00 0.00 9.53E-07
18 0-1A -> 10-1A -22.853995 5.30 42773 233.797 8.56E-04 -8.11E-02 0.00 0.00 8.11E-02
19 0-1A -> 10-3A -22.846349 5.51 44451 224.971 0.00 0.00 0.00 0.00 9.53E-07
20 0-1A -> 9-1A -22.819816 6.23 50274 198.912 3.51E-03 -1.51E-01 0.00 0.00 1.51E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.53Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.2159 45a -0.2813 1.14
43a -9.3219 44a -1.3182 94.41

2 singlet∆E (eV): 3.46Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3683 44a -1.3182 2.77
38a -12.9722 45a -0.2813 6.38
41a -12.0342 45a -0.2813 11.13
41a -12.0342 60a 1
42a -11.5731 44a -1.3182 61.67
42a -11.5731 46a -0.0456 4.61

3 singlet∆E (eV): 3.76Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3683 45a -0.2813 1.82
38a -12.9722 44a -1.3182 10.81
41a -12.0342 44a -1.3182 41.42
41a -12.0342 46a -0.0456 3.16
42a -11.5731 45a -0.2813 26.41
42a -11.5731 55a 1.42
42a -11.5731 60a 2.02
42a -11.5731 64a 1.58

4 singlet∆E (eV): 4.16Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
33a -16.0842 44a -1.3182 1.02
36a -13.3683 44a -1.3182 1.96
38a -12.9722 44a -1.3182 31.39
38a -12.9722 45a -0.2813 6.08
38a -12.9722 46a -0.0456 1.3
38a -12.9722 60a 1.21
39a -12.7691 44a -1.3182 3.27
39a -12.7691 45a -0.2813 2.95
41a -12.0342 44a -1.3182 21.81
41a -12.0342 45a -0.2813 10.69

5 singlet∆E (eV): 4.32Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -9.3219 45a -0.2813 92.15

6 singlet∆E (eV): 4.26Osc. strength : 6.00E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3683 44a -1.3182 2
38a -12.9722 44a -1.3182 4.05
38a -12.9722 45a -0.2813 1.83
39a -12.7691 44a -1.3182 50.17
39a -12.7691 45a -0.2813 11.02
39a -12.7691 46a -0.0456 5.54
41a -12.0342 44a -1.3182 1.6
41a -12.0342 45a -0.2813 5.04
42a -11.5731 44a -1.3182 2.89
42a -11.5731 45a -0.2813 2.03

7 singlet∆E (eV): 4.50Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.3309 45a -0.2813 1.31
43a -9.3219 46a -0.0456 92.74

8 singlet∆E (eV): 4.83Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3683 44a -1.3182 24.86
36a -13.3683 45a -0.2813 5.97
36a -13.3683 46a -0.0456 9.49
38a -12.9722 45a -0.2813 1.43
38a -12.9722 46a -0.0456 1.24
39a -12.7691 44a -1.3182 3.14
39a -12.7691 45a -0.2813 1.07
41a -12.0342 44a -1.3182 1.1
41a -12.0342 45a -0.2813 1.22
42a -11.5731 44a -1.3182 6.52

9 singlet∆E (eV): 6.23Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
42a -11.5731 45a -0.2813 1.31
42a -11.5731 46a -0.0456 1.9
43a -9.3219 47a 0.3673 49.79
43a -9.3219 48a 1.0203 3.68
43a -9.3219 49a 1.2476 29.52
43a -9.3219 52a 2.1147 1.32
43a -9.3219 53a 2.3772 1.86

10 singlet∆E (eV): 5.30Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3683 45a -0.2813 5.7
36a -13.3683 60a 1.04
39a -12.7691 45a -0.2813 10.38
41a -12.0342 44a -1.3182 2.17
41a -12.0342 45a -0.2813 9.81
41a -12.0342 46a -0.0456 17.46
41a -12.0342 67a 1.05
42a -11.5731 45a -0.2813 15.43
42a -11.5731 46a -0.0456 17.62
43a -9.3219 47a 0.3673 3.77

TRIPLET

11 triplet∆E (eV): 2.62Osc. strength : 3.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.2159 45a -0.2813 4.31
40a -12.3450 46a -0.0456 3.85
43a -9.3219 44a -1.3182 83.84

12 triplet∆E (eV): 2.66Osc. strength : 3.03E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3683 44a -1.3182 3.83
38a -12.9722 45a -0.2813 7
38a -12.9722 60a 1.51
38a -12.9722 64a 1.21
39a -12.7691 44a -1.3182 1.38
41a -12.0342 45a -0.2813 12.97
41a -12.0342 55a 1.2
41a -12.0342 60a 1.56
41a -12.0342 64a 1.43
42a -11.5731 44a -1.3182 47.1

13 triplet∆E (eV): 2.86Osc. strength : 3.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -16.9207 44a -1.3182 1.52
36a -13.3683 45a -0.2813 2.36
38a -12.9722 44a -1.3182 14.69
38a -12.9722 46a -0.0456 2.08
39a -12.7691 45a -0.2813 1.53
41a -12.0342 44a -1.3182 28.75
41a -12.0342 46a -0.0456 2.21
42a -11.5731 45a -0.2813 23.8
42a -11.5731 55a 1.89
42a -11.5731 60a 3.25

14 triplet∆E (eV): 3.33Osc. strength : 2.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.6162 44a -1.3182 1.03
34a -15.9570 45a -0.2813 1.12
37a -13.2159 44a -1.3182 9.53
43a -9.3219 45a -0.2813 78.46

15 triplet∆E (eV): 3.48Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -12.3450 44a -1.3182 11.65
40a -12.3450 67a 1.69
43a -9.3219 46a -0.0456 77.31

16 triplet∆E (eV): 4.07Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -16.9207 44a -1.3182 1.84
33a -16.0842 45a -0.2813 1.93
36a -13.3683 44a -1.3182 2.86
38a -12.9722 44a -1.3182 4.38
38a -12.9722 45a -0.2813 5.8
38a -12.9722 60a 1.74
39a -12.7691 44a -1.3182 28.5
39a -12.7691 46a -0.0456 1.92
41a -12.0342 44a -1.3182 12.21
41a -12.0342 45a -0.2813 15.06

17 triplet∆E (eV): 4.13Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -16.9207 45a -0.2813 1.3
32a -16.4278 44a -1.3182 1.83
33a -16.0842 44a -1.3182 2.34
38a -12.9722 44a -1.3182 23.44
38a -12.9722 46a -0.0456 3.01
39a -12.7691 44a -1.3182 12.64
39a -12.7691 45a -0.2813 15.05
39a -12.7691 46a -0.0456 1.92
39a -12.7691 55a 1.26
39a -12.7691 60a 1.44

18 triplet∆E (eV): 5.11Osc. strength : 8.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.6162 44a -1.3182 4.99
35a -14.3309 44a -1.3182 1.64
35a -14.3309 45a -0.2813 6.08
35a -14.3309 46a -0.0456 2.07
37a -13.2159 44a -1.3182 17.47
37a -13.2159 46a -0.0456 6.35
40a -12.3450 44a -1.3182 5.32
40a -12.3450 45a -0.2813 10.77
43a -9.3219 45a -0.2813 7.13
43a -9.3219 46a -0.0456 2.41

19 triplet∆E (eV): 5.08Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -15.9570 44a -1.3182 2.28
34a -15.9570 45a -0.2813 1.66
35a -14.3309 45a -0.2813 1.06
35a -14.3309 46a -0.0456 1.15
37a -13.2159 44a -1.3182 5.01
37a -13.2159 45a -0.2813 8.16
40a -12.3450 44a -1.3182 26.28
40a -12.3450 46a -0.0456 22.01
43a -9.3219 45a -0.2813 1.2
43a -9.3219 46a -0.0456 5.26

20 triplet∆E (eV): 5.51Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.6162 45a -0.2813 3.19
31a -16.6162 60a 2.3
31a -16.6162 64a 1.73
34a -15.9570 44a -1.3182 5.18
34a -15.9570 67a 1.31
35a -14.3309 44a -1.3182 34.94
35a -14.3309 46a -0.0456 1.4
37a -13.2159 45a -0.2813 11.13
37a -13.2159 46a -0.0456 4.56
40a -12.3450 45a -0.2813 8.83

Final results

Total Energy -627.18312477 Eh
Final Single Point Energy -627.0902631 Eh
Nuclear Repulsion 751.24386905 Eh

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