GENERAL INFO

Title: 1,2,3,4,5,6,8-heptaaza_Cs_SOS1-PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494696
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 C3 1.370001
N1 C4 1.378070
N1 C2 1.380840
C2 N13 1.387990
C2 N12 1.308221
C3 N8 1.326260
C3 C5 1.435840
C4 N9 1.394570
C4 C6 1.373900
C5 H14 1.082370
C5 N7 1.309389
C6 H15 1.079620
C6 N7 1.367719
N8 N10 1.358360
N9 N11 1.275151
N10 N13 1.291525
N11 N12 1.395201

Total SCF energy

Value Units
Total Energy -627.16176369926552 Eh
Nuclear Repulsion 749.70951558733395 Eh
Electronic Energy -1376.87125646122968 Eh
One Electron Energy -2336.12168166837546 Eh
Two Electron Energy 959.25042520714567 Eh
Potential Energy -1252.03522939173718 Eh
Kinetic Energy 624.87346569247154 Eh
Virial Ratio 2.00366201820437

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x 0.000000000 0.000000096 0.000000096
y 2.076247873 -1.336411671 0.739836202
z -4.468729774 2.855888477 -1.612841297
μ [Debye] 4.510251815

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 -23.048097 0.00 0 0.0000
1 0-1A -> 1-3A singlet -22.968133 2.18 17550 569.810 0.00 0.00 0.00 0.00 9.53E-07
2 0-1A -> 1-1A singlet -22.966684 2.22 17868 559.669 6.10E-03 0.00 -2.81E-01 -1.82E-01 3.35E-01
3 0-1A -> 2-3A singlet -22.948209 2.72 21923 456.153 0.00 0.00 0.00 0.00 9.53E-07
4 0-1A -> 3-3A singlet -22.941251 2.91 23450 426.446 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 4-3A singlet -22.938615 2.98 24028 416.179 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 5-3A singlet -22.935012 3.08 24819 402.920 0.00 0.00 0.00 0.00 9.53E-07
7 0-1A -> 2-1A singlet -22.919163 3.51 28298 353.391 2.78E-04 5.69E-02 0.00 0.00 5.70E-02
8 0-1A -> 3-1A singlet -22.911216 3.72 30042 332.874 8.37E-03 -3.02E-01 0.00 0.00 3.02E-01
9 0-1A -> 6-3A singlet -22.904892 3.90 31430 318.173 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 4-1A singlet -22.900887 4.01 32309 309.517 2.49E-01 0.00 1.32 8.80E-01 1.59
11 0-1A -> 8-3A -22.896991 4.11 33164 301.538 0.00 0.00 0.00 0.00 9.53E-07
12 0-1A -> 9-3A -22.893310 4.21 33972 294.367 0.00 0.00 0.00 0.00 9.53E-07
13 0-1A -> 7-1A -22.891705 4.26 34324 291.345 2.37E-05 -1.50E-02 0.00 0.00 1.51E-02
14 0-1A -> 6-1A -22.889392 4.32 34831 287.100 4.03E-01 0.00 -1.04 1.65 1.95
15 0-1A -> 8-1A -22.888547 4.34 35017 285.578 3.09E-08 -5.40E-04 0.00 0.00 9.53E-07
16 0-1A -> 5-1A -22.882123 4.52 36427 274.525 6.08E-03 2.34E-01 1.00E-05 -2.00E-05 2.34E-01
17 0-1A -> 10-1A -22.867968 4.90 39533 252.953 1.92E-04 -4.00E-02 0.00 0.00 4.00E-02
18 0-1A -> 7-3A -22.866436 4.94 39870 250.819 0.00 0.00 0.00 0.00 9.53E-07
19 0-1A -> 10-3A -22.863082 5.03 40606 246.272 0.00 0.00 0.00 0.00 9.53E-07
20 0-1A -> 9-1A -22.827213 6.01 48478 206.281 2.25E-03 1.23E-01 0.00 0.00 1.23E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.22Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -12.4700 45a -0.2843 1.36
43a -8.8780 44a -1.5207 93.62
43a -8.8780 45a -0.2843 2.14

2 singlet∆E (eV): 3.51Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.2884 46a -0.1501 1.29
38a -13.0480 46a -0.1501 3.07
39a -12.7912 44a -1.5207 2.87
39a -12.7912 46a -0.1501 2.05
41a -11.8663 45a -0.2843 1.6
41a -11.8663 46a -0.1501 6.45
41a -11.8663 55a 1.08
42a -11.6777 44a -1.5207 54.01
42a -11.6777 45a -0.2843 10.39
42a -11.6777 46a -0.1501 4.56

3 singlet∆E (eV): 3.72Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.2884 45a -0.2843 2.99
38a -13.0480 44a -1.5207 4.64
38a -13.0480 45a -0.2843 1.46
38a -13.0480 46a -0.1501 1.33
39a -12.7912 46a -0.1501 1.73
41a -11.8663 44a -1.5207 44.59
41a -11.8663 45a -0.2843 8.21
41a -11.8663 46a -0.1501 3.62
42a -11.6777 46a -0.1501 14.53
42a -11.6777 55a 2.03

4 singlet∆E (eV): 4.01Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -8.8780 44a -1.5207 1.59
43a -8.8780 45a -0.2843 89.62
43a -8.8780 46a -0.1501 2.62

5 singlet∆E (eV): 4.52Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.2884 44a -1.5207 30.29
36a -13.2884 45a -0.2843 10.26
36a -13.2884 62a 1.02
36a -13.2884 65a 2.19
38a -13.0480 45a -0.2843 2.52
39a -12.7912 44a -1.5207 8.8
41a -11.8663 44a -1.5207 11.77
41a -11.8663 45a -0.2843 9.93
42a -11.6777 44a -1.5207 4.39
42a -11.6777 45a -0.2843 3.09

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.2682 45a -0.2843 1.05
43a -8.8780 45a -0.2843 2.64
43a -8.8780 46a -0.1501 89.4

7 singlet∆E (eV): 4.26Osc. strength : 2.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.2884 44a -1.5207 1.02
36a -13.2884 45a -0.2843 1.01
38a -13.0480 44a -1.5207 39.56
38a -13.0480 45a -0.2843 2.05
38a -13.0480 46a -0.1501 9.83
39a -12.7912 44a -1.5207 7.82
39a -12.7912 46a -0.1501 1.12
41a -11.8663 44a -1.5207 8.37
41a -11.8663 45a -0.2843 1.44
41a -11.8663 46a -0.1501 14.25

8 singlet∆E (eV): 4.34Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.2884 44a -1.5207 10.55
38a -13.0480 44a -1.5207 2.53
39a -12.7912 44a -1.5207 28.79
39a -12.7912 45a -0.2843 17.77
39a -12.7912 46a -0.1501 4.29
41a -11.8663 45a -0.2843 5.65
41a -11.8663 46a -0.1501 1.52
42a -11.6777 44a -1.5207 3.01
42a -11.6777 45a -0.2843 8.24
42a -11.6777 46a -0.1501 3.98

9 singlet∆E (eV): 6.01Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -8.8780 47a 0.4934 66.77
43a -8.8780 49a 1.3229 20.09
43a -8.8780 51a 2.0512 7.36
43a -8.8780 60a 2.17

10 singlet∆E (eV): 4.90Osc. strength : 2.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
33a -16.0717 44a -1.5207 1.16
36a -13.2884 44a -1.5207 1.21
36a -13.2884 45a -0.2843 1.27
38a -13.0480 45a -0.2843 2.13
38a -13.0480 61a 1.18
41a -11.8663 44a -1.5207 3.63
41a -11.8663 45a -0.2843 9.67
42a -11.6777 44a -1.5207 12.05
42a -11.6777 45a -0.2843 56.72

TRIPLET

11 triplet∆E (eV): 2.18Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.2682 45a -0.2843 1.15
37a -13.2682 46a -0.1501 1.15
40a -12.4700 45a -0.2843 1.77
40a -12.4700 46a -0.1501 1.8
43a -8.8780 44a -1.5207 85.95
43a -8.8780 46a -0.1501 2.49

12 triplet∆E (eV): 2.72Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.2884 46a -0.1501 2.05
38a -13.0480 46a -0.1501 4.26
38a -13.0480 55a 1.1
39a -12.7912 44a -1.5207 4.61
39a -12.7912 46a -0.1501 1.62
41a -11.8663 44a -1.5207 1.28
41a -11.8663 45a -0.2843 1.9
41a -11.8663 46a -0.1501 6.19
41a -11.8663 55a 1.31
42a -11.6777 44a -1.5207 38.96

13 triplet∆E (eV): 2.91Osc. strength : 2.37E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.2884 44a -1.5207 2.78
36a -13.2884 45a -0.2843 2.46
38a -13.0480 44a -1.5207 7.43
38a -13.0480 45a -0.2843 3.4
39a -12.7912 46a -0.1501 2.47
41a -11.8663 44a -1.5207 28.28
41a -11.8663 45a -0.2843 8.56
41a -11.8663 46a -0.1501 5.8
41a -11.8663 55a 1.73
41a -11.8663 65a 1.09

14 triplet∆E (eV): 2.98Osc. strength : 4.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.2682 44a -1.5207 1.44
40a -12.4700 44a -1.5207 5.91
43a -8.8780 45a -0.2843 78.04
43a -8.8780 46a -0.1501 4.16

15 triplet∆E (eV): 3.08Osc. strength : 3.09E-08

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.4416 44a -1.5207 1.05
37a -13.2682 44a -1.5207 3.41
40a -12.4700 44a -1.5207 3.15
43a -8.8780 44a -1.5207 3.53
43a -8.8780 45a -0.2843 4.95
43a -8.8780 46a -0.1501 73.32

16 triplet∆E (eV): 3.90Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.2884 44a -1.5207 33.81
36a -13.2884 45a -0.2843 14.55
36a -13.2884 62a 1.83
36a -13.2884 65a 3.57
38a -13.0480 45a -0.2843 1.8
39a -12.7912 44a -1.5207 3.08
41a -11.8663 44a -1.5207 12
41a -11.8663 45a -0.2843 8.21
42a -11.6777 44a -1.5207 4.69
42a -11.6777 45a -0.2843 3.27

17 triplet∆E (eV): 4.94Osc. strength : 1.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
32a -16.5351 44a -1.5207 2.98
32a -16.5351 45a -0.2843 1.45
34a -15.9548 44a -1.5207 2.38
34a -15.9548 46a -0.1501 2.23
35a -14.4416 44a -1.5207 2.72
35a -14.4416 46a -0.1501 3.05
37a -13.2682 44a -1.5207 13.28
40a -12.4700 44a -1.5207 17.55
40a -12.4700 46a -0.1501 22.2
43a -8.8780 44a -1.5207 1.29

18 triplet∆E (eV): 4.11Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -16.8197 44a -1.5207 1.94
33a -16.0717 46a -0.1501 1.85
36a -13.2884 45a -0.2843 1.01
38a -13.0480 44a -1.5207 23.69
38a -13.0480 45a -0.2843 2.31
38a -13.0480 46a -0.1501 9.37
38a -13.0480 55a 1.24
38a -13.0480 61a 1.44
38a -13.0480 67a 1.35
39a -12.7912 44a -1.5207 13.2

19 triplet∆E (eV): 4.21Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.7667 44a -1.5207 1.02
33a -16.0717 44a -1.5207 2.26
33a -16.0717 45a -0.2843 1.32
36a -13.2884 44a -1.5207 4.49
38a -13.0480 44a -1.5207 7.21
38a -13.0480 45a -0.2843 2.36
39a -12.7912 44a -1.5207 19.92
39a -12.7912 45a -0.2843 14.78
39a -12.7912 46a -0.1501 6.96
39a -12.7912 55a 1.73

20 triplet∆E (eV): 5.03Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
32a -16.5351 44a -1.5207 1.32
32a -16.5351 46a -0.1501 1.8
34a -15.9548 44a -1.5207 4.17
35a -14.4416 45a -0.2843 8.26
37a -13.2682 44a -1.5207 9.12
37a -13.2682 46a -0.1501 6.22
40a -12.4700 44a -1.5207 21.21
40a -12.4700 45a -0.2843 9.8
43a -8.8780 45a -0.2843 4.64
43a -8.8780 55a 4.3

Final results

Total Energy -627.1617637 Eh
Final Single Point Energy -627.08035152 Eh
Nuclear Repulsion 749.70951559 Eh

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