GENERAL INFO

Title: 1,2,3,4,5,6,7,8,9-nonaaza_D3h_PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494683
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C3N10
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 1.370040
N1 C3 1.370040
N1 C2 1.370040
C2 N13 1.346900
C2 N5 1.346900
C3 N6 1.346900
C3 N11 1.346900
C4 N7 1.346900
C4 N12 1.346900
N5 N8 1.325848
N6 N9 1.325849
N7 N10 1.325849
N8 N11 1.325849
N9 N12 1.325849
N10 N13 1.325848

Total SCF energy

Value Units
Total Energy -659.10284424990823 Eh
Nuclear Repulsion 759.81465939590180 Eh
Electronic Energy -1418.91752424702850 Eh
One Electron Energy -2399.27581466196261 Eh
Two Electron Energy 980.35829041493412 Eh
Potential Energy -1315.68375195764747 Eh
Kinetic Energy 656.58090770773913 Eh
Virial Ratio 2.00384101412722

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x 0.000000000 0.000065776 0.000065776
y -0.000000000 0.000000100 0.000000100
z 0.000000000 -0.000000142 -0.000000142
μ [Debye] 0.000167191

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 -24.221927 0.00 0 0.0000
1 0-1A -> 1-1A singlet -24.145229 2.09 16833 594.071 0.00 0.00 -1.00E-05 0.00 9.53E-07
2 0-1A -> 3-3A singlet -24.138177 2.28 18381 544.052 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 1-3A singlet -24.134291 2.38 19234 519.927 0.00 0.00 0.00 0.00 9.53E-07
4 0-1A -> 2-3A singlet -24.134289 2.38 19234 519.913 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 4-3A singlet -24.121738 2.73 21989 454.784 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 2-1A singlet -24.105446 3.17 25564 391.173 0.00 0.00 0.00 0.00 9.53E-07
7 0-1A -> 3-1A singlet -24.105444 3.17 25565 391.167 0.00 0.00 0.00 -4.00E-05 9.53E-07
8 0-1A -> 5-3A singlet -24.105087 3.18 25643 389.971 0.00 0.00 0.00 0.00 9.53E-07
9 0-1A -> 6-3A -24.105085 3.18 25644 389.964 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 7-3A -24.092128 3.53 28487 351.035 0.00 0.00 0.00 0.00 9.53E-07
11 0-1A -> 8-3A -24.092127 3.53 28488 351.033 0.00 0.00 0.00 0.00 9.53E-07
12 0-1A -> 5-1A -24.092039 3.53 28507 350.795 0.00 0.00 0.00 0.00 9.53E-07
13 0-1A -> 6-1A -24.088603 3.63 29261 341.756 0.00 0.00 0.00 0.00 9.53E-07
14 0-1A -> 7-1A -24.088602 3.63 29261 341.752 0.00 0.00 1.00E-05 0.00 9.53E-07
15 0-1A -> 4-1A -24.083376 3.77 30408 328.861 1.53E-02 0.00 0.00 4.08E-01 4.08E-01
16 0-1A -> 8-1A -24.072120 4.08 32879 304.152 3.22E-01 1.79 -2.02E-02 0.00 1.79

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.09Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.0291 45a -1.2119 1.95
36a -14.0291 46a -1.2118 1.95
43a -10.3342 44a -2.3989 94.98

2 singlet∆E (eV): 3.17Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8283 44a -2.3989 4.67
37a -13.8283 46a -1.2118 2.15
38a -13.8283 45a -1.2119 2.15
39a -13.5727 45a -1.2119 9.61
39a -13.5727 57a 2.48
41a -12.4195 44a -2.3989 22.97
41a -12.4195 45a -1.2119 3.59
41a -12.4195 46a -1.2118 2.6
42a -12.4195 44a -2.3989 34.03
42a -12.4195 45a -1.2119 2.6

3 singlet∆E (eV): 3.17Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8283 45a -1.2119 2.15
38a -13.8283 44a -2.3989 4.67
38a -13.8283 46a -1.2118 2.15
39a -13.5727 46a -1.2118 9.61
39a -13.5727 56a 2.48
41a -12.4195 44a -2.3989 34.03
41a -12.4195 45a -1.2119 2.6
41a -12.4195 46a -1.2118 3.59
42a -12.4195 44a -2.3989 22.97
42a -12.4195 45a -1.2119 3.59

4 singlet∆E (eV): 3.77Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
29a -17.8033 44a -2.3989 1.56
37a -13.8283 45a -1.2119 3.1
37a -13.8283 57a 1.03
38a -13.8283 46a -1.2118 3.1
38a -13.8283 56a 1.03
39a -13.5727 44a -2.3989 39.34
41a -12.4195 45a -1.2119 8.04
41a -12.4195 46a -1.2118 11.47
41a -12.4195 56a 1.42
42a -12.4195 45a -1.2119 11.46

5 singlet∆E (eV): 3.53Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8283 46a -1.2118 7.46
37a -13.8283 56a 2.06
38a -13.8283 45a -1.2119 7.46
38a -13.8283 57a 2.06
40a -13.3193 44a -2.3989 56.29
41a -12.4195 45a -1.2119 5.96
41a -12.4195 46a -1.2118 4.18
42a -12.4195 45a -1.2119 4.18
42a -12.4195 46a -1.2118 5.96

6 singlet∆E (eV): 3.63Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8283 45a -1.2119 2.36
38a -13.8283 44a -2.3989 41.08
38a -13.8283 46a -1.2118 2.36
40a -13.3193 45a -1.2119 12.81
40a -13.3193 57a 2.16
41a -12.4195 44a -2.3989 8.11
41a -12.4195 45a -1.2119 4.15
41a -12.4195 46a -1.2118 5.66
42a -12.4195 44a -2.3989 5.42
42a -12.4195 45a -1.2119 5.66

7 singlet∆E (eV): 3.63Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8283 44a -2.3989 41.08
37a -13.8283 46a -1.2118 2.36
38a -13.8283 45a -1.2119 2.36
40a -13.3193 46a -1.2118 12.81
40a -13.3193 56a 2.16
41a -12.4195 44a -2.3989 5.42
41a -12.4195 45a -1.2119 5.66
41a -12.4195 46a -1.2118 4.15
42a -12.4195 44a -2.3989 8.11
42a -12.4195 45a -1.2119 4.15

8 singlet∆E (eV): 4.08Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -15.4424 46a -1.2118 1.79
43a -10.3342 45a -1.2119 92.91

TRIPLET

9 triplet∆E (eV): 2.38Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
29a -17.8033 45a -1.2119 1.41
32a -17.0633 44a -2.3989 1.91
37a -13.8283 44a -2.3989 7.64
37a -13.8283 46a -1.2118 1.67
38a -13.8283 45a -1.2119 1.67
39a -13.5727 45a -1.2119 12.21
39a -13.5727 54a 2.7399 1.15
39a -13.5727 57a 4.25
41a -12.4195 44a -2.3989 16.1
41a -12.4195 45a -1.2119 4.46

10 triplet∆E (eV): 2.38Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
29a -17.8033 46a -1.2118 1.41
33a -17.0633 44a -2.3989 1.91
37a -13.8283 45a -1.2119 1.67
38a -13.8283 44a -2.3989 7.64
38a -13.8283 46a -1.2118 1.67
39a -13.5727 46a -1.2118 12.21
39a -13.5727 55a 1.15
39a -13.5727 56a 4.25
41a -12.4195 44a -2.3989 23.47
41a -12.4195 45a -1.2119 3.18

11 triplet∆E (eV): 2.28Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.0291 45a -1.2119 2.52
36a -14.0291 46a -1.2118 2.52
43a -10.3342 44a -2.3989 91.67

12 triplet∆E (eV): 2.73Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
29a -17.8033 44a -2.3989 3.04
32a -17.0633 45a -1.2119 1.16
33a -17.0633 46a -1.2118 1.16
37a -13.8283 45a -1.2119 5.02
37a -13.8283 57a 1.25
38a -13.8283 46a -1.2118 5.03
38a -13.8283 56a 1.25
39a -13.5727 44a -2.3989 35.14
39a -13.5727 84a 1.21
41a -12.4195 45a -1.2119 6.08

13 triplet∆E (eV): 3.18Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.0291 44a -2.3989 4.97
35a -14.0291 56a 1.59
36a -14.0291 57a 1.59
43a -10.3342 45a -1.2119 87.81

14 triplet∆E (eV): 3.18Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.0291 57a 1.59
36a -14.0291 44a -2.3989 4.97
36a -14.0291 56a 1.59
43a -10.3342 46a -1.2118 87.8

15 triplet∆E (eV): 3.53Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8283 45a -1.2119 4
38a -13.8283 44a -2.3989 34.5
38a -13.8283 46a -1.2118 4
39a -13.5727 46a -1.2118 1.27
40a -13.3193 45a -1.2119 14.42
40a -13.3193 57a 4.34
41a -12.4195 44a -2.3989 13.37
41a -12.4195 45a -1.2119 1.91
41a -12.4195 46a -1.2118 1.72
42a -12.4195 44a -2.3989 5.76

16 triplet∆E (eV): 3.53Osc. strength : 3.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8283 44a -2.3989 34.49
37a -13.8283 46a -1.2118 4
38a -13.8283 45a -1.2119 4
39a -13.5727 45a -1.2119 1.27
40a -13.3193 46a -1.2118 14.42
40a -13.3193 56a 4.34
41a -12.4195 44a -2.3989 5.76
41a -12.4195 45a -1.2119 1.72
41a -12.4195 46a -1.2118 1.91
42a -12.4195 44a -2.3989 13.37

Final results

Total Energy -659.10284425 Eh
Final Single Point Energy -659.02614647 Eh
Nuclear Repulsion 759.8146594 Eh

Report data Creative Commons License
This HTML file Creative Commons License