1,2,3,4,5,6,7,8-octaaza_Cs

JOB |

Atomic coordinates [Å]

14
1,2,3,4,5,6,7,8-octaaza_Cs_PBE-DH-INVEST
N	0.000000	-0.022469	0.004150
C	0.000000	-1.359685	0.314020
C	0.000000	0.904465	1.019494
C	0.000000	0.405549	-1.311024
N	0.000000	-1.796932	1.545266
N	0.000000	2.183643	0.800134
N	0.000000	-0.397656	-2.332459
N	0.000000	-0.840434	2.557607
N	0.000000	2.599581	-0.540943
N	0.000000	-1.761027	-2.078676
N	0.000000	0.415932	2.334084
N	0.000000	1.792594	-1.523538
C	0.000000	-2.209304	-0.855778
H	0.000000	-3.281205	-0.709618

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C4	1.383070
N1	C3	1.374820
N1	C2	1.372649
C2	C13	1.445780
C2	N5	1.306580
C3	N11	1.402431
C3	N6	1.297850
C4	N12	1.403231
C4	N7	1.299411
N5	N8	1.392739
N6	N9	1.404098
N7	N10	1.386790
N8	N11	1.276095
N9	N12	1.271503
N10	C13	1.302471
C13	H14	1.081820

Total SCF energy

	Value	Units
Total Energy	-643.13387632883757	Eh
Nuclear Repulsion	752.80104212541960	Eh
Electronic Energy	-1395.93492439908459	Eh
One Electron Energy	-2364.01955124014557	Eh
Two Electron Energy	968.08462684106087	Eh
Potential Energy	-1283.86110534753561	Eh
Kinetic Energy	640.72722901869793	Eh
Virial Ratio	2.00375611836230

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MP2

	NUC	ELEC	TOTAL
x	0.000000000	0.000000057	0.000000057
y	-3.066384907	1.927071091	-1.139313816
z	-0.661531524	0.664216351	0.002684827
μ [Debye]			2.895913620

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-23.635070	0.00	0	0.0000
1 0-1A -> 2-3A	singlet	-23.544080	2.48	19970	500.759	0.00	0.00	0.00	0.00	9.53E-07
2 0-1A -> 1-3A	singlet	-23.538625	2.62	21167	472.439	0.00	0.00	0.00	0.00	9.53E-07
3 0-1A -> 3-3A	singlet	-23.537098	2.67	21502	465.076	0.00	0.00	0.00	0.00	9.53E-07
4 0-1A -> 1-1A	singlet	-23.534611	2.73	22048	453.561	2.87E-03	0.00	-4.32E-02	-2.02E-01	2.07E-01
5 0-1A -> 2-1A	singlet	-23.515334	3.26	26279	380.539	1.97E-04	-4.96E-02	0.00	0.00	4.96E-02
6 0-1A -> 4-3A	singlet	-23.512712	3.33	26854	372.385	0.00	0.00	0.00	0.00	9.53E-07
7 0-1A -> 6-3A	singlet	-23.511881	3.35	27037	369.872	0.00	0.00	0.00	0.00	9.53E-07
8 0-1A -> 5-3A	singlet	-23.508039	3.46	27880	358.687	0.00	0.00	0.00	0.00	9.53E-07
9 0-1A -> 3-1A	singlet	-23.505260	3.53	28490	351.006	7.82E-03	-3.00E-01	0.00	0.00	3.00E-01
10 0-1A -> 7-3A	singlet	-23.487593	4.01	32367	308.958	0.00	0.00	0.00	0.00	9.53E-07
11 0-1A -> 4-1A		-23.487451	4.02	32398	308.661	4.92E-03	-2.23E-01	0.00	0.00	2.23E-01
12 0-1A -> 9-3A		-23.484094	4.11	33135	301.796	0.00	0.00	0.00	0.00	9.53E-07
13 0-1A -> 6-1A		-23.481872	4.17	33623	297.420	7.29E-07	-2.67E-03	1.00E-05	0.00	3.16E-03
14 0-1A -> 7-1A		-23.479559	4.23	34131	292.996	2.74E-05	1.62E-02	0.00	1.00E-05	1.61E-02
15 0-1A -> 5-1A		-23.478889	4.25	34277	291.740	2.84E-01	0.00	3.42E-01	-1.61	1.65
16 0-1A -> 8-1A		-23.468622	4.53	36531	273.744	3.18E-01	0.00	-1.63	-4.43E-01	1.69
17 0-1A -> 10-1A		-23.466355	4.59	37028	270.066	6.57E-07	2.41E-03	0.00	0.00	3.16E-03
18 0-1A -> 9-1A		-23.464152	4.65	37512	266.584	5.00E-03	-2.09E-01	0.00	0.00	2.09E-01
19 0-1A -> 8-3A		-23.444897	5.17	41738	239.593	0.00	0.00	0.00	0.00	9.53E-07
20 0-1A -> 10-3A		-23.440908	5.28	42613	234.671	0.00	0.00	0.00	0.00	9.53E-07

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.73Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
39a	-13.1785	45a	-0.6706	1.04
43a	-9.9142	44a	-1.6802	94.41

2 singlet∆E (eV): 3.26Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
37a	-13.6094	45a	-0.6706	1.07
37a	-13.6094	46a	-0.4237	1.17
38a	-13.2708	44a	-1.6802	2.65
38a	-13.2708	46a	-0.4237	1.37
40a	-13.0649	44a	-1.6802	5.86
40a	-13.0649	46a	-0.4237	5.15
40a	-13.0649	57a		1.4
41a	-12.1785	45a	-0.6706	8.71
41a	-12.1785	46a	-0.4237	1.89
41a	-12.1785	57a		1.03

Warning: Σc²_i < 50 %

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
37a	-13.6094	44a	-1.6802	3.05
37a	-13.6094	45a	-0.6706	2.41
38a	-13.2708	44a	-1.6802	1.41
40a	-13.0649	44a	-1.6802	3.52
40a	-13.0649	46a	-0.4237	1.83
41a	-12.1785	44a	-1.6802	37.69
41a	-12.1785	45a	-0.6706	14.05
41a	-12.1785	46a	-0.4237	1.02
41a	-12.1785	61a		1.31
42a	-11.8309	45a	-0.6706	13.9

4 singlet∆E (eV): 4.02Osc. strength : 2.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
35a	-14.4653	44a	-1.6802	2.87
35a	-14.4653	45a	-0.6706	1.85
35a	-14.4653	46a	-0.4237	1.19
38a	-13.2708	44a	-1.6802	2.8
40a	-13.0649	44a	-1.6802	23.67
40a	-13.0649	45a	-0.6706	3.68
40a	-13.0649	46a	-0.4237	3.13
40a	-13.0649	61a		1.53
41a	-12.1785	44a	-1.6802	8.65
41a	-12.1785	45a	-0.6706	6.55

5 singlet∆E (eV): 4.25Osc. strength : 1.97E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
34a	-14.9057	46a	-0.4237	1.35
43a	-9.9142	45a	-0.6706	91.82

6 singlet∆E (eV): 4.17Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
30a	-17.2259	44a	-1.6802	1.53
37a	-13.6094	44a	-1.6802	46.05
37a	-13.6094	45a	-0.6706	2.58
37a	-13.6094	46a	-0.4237	7.46
37a	-13.6094	57a		1.45
40a	-13.0649	44a	-1.6802	3.04
41a	-12.1785	44a	-1.6802	12.5
41a	-12.1785	45a	-0.6706	3.21
41a	-12.1785	46a	-0.4237	8.66
42a	-11.8309	45a	-0.6706	1.33

7 singlet∆E (eV): 4.23Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
32a	-16.6455	44a	-1.6802	1.11
32a	-16.6455	45a	-0.6706	1.58
35a	-14.4653	44a	-1.6802	1.3
38a	-13.2708	44a	-1.6802	35.64
38a	-13.2708	45a	-0.6706	26.86
38a	-13.2708	57a		1.49
40a	-13.0649	44a	-1.6802	2.87
40a	-13.0649	45a	-0.6706	2.01
41a	-12.1785	45a	-0.6706	3.65
42a	-11.8309	44a	-1.6802	2.09

8 singlet∆E (eV): 4.53Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
34a	-14.9057	45a	-0.6706	1.11
43a	-9.9142	46a	-0.4237	91.34

9 singlet∆E (eV): 4.65Osc. strength : 7.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
35a	-14.4653	44a	-1.6802	3.67
35a	-14.4653	46a	-0.4237	6.06
38a	-13.2708	44a	-1.6802	4.46
38a	-13.2708	45a	-0.6706	1.86
40a	-13.0649	45a	-0.6706	7.33
40a	-13.0649	46a	-0.4237	15.25
40a	-13.0649	57a		1.86
41a	-12.1785	45a	-0.6706	13.64
42a	-11.8309	44a	-1.6802	1.12
42a	-11.8309	45a	-0.6706	14.68

10 singlet∆E (eV): 4.59Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
32a	-16.6455	44a	-1.6802	1.05
35a	-14.4653	44a	-1.6802	6.17
35a	-14.4653	45a	-0.6706	1.5
37a	-13.6094	45a	-0.6706	5.08
37a	-13.6094	57a		2
38a	-13.2708	45a	-0.6706	2.63
40a	-13.0649	46a	-0.4237	1.23
41a	-12.1785	44a	-1.6802	3.5
41a	-12.1785	45a	-0.6706	3.87
41a	-12.1785	46a	-0.4237	17.07

Warning: Σc²_i < 50 %

TRIPLET

11 triplet∆E (eV): 2.62Osc. strength : 4.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
34a	-14.9057	44a	-1.6802	1.52
36a	-13.7749	45a	-0.6706	4.84
39a	-13.1785	45a	-0.6706	1.34
39a	-13.1785	46a	-0.4237	5.28
43a	-9.9142	44a	-1.6802	77.38
43a	-9.9142	46a	-0.4237	1.49

12 triplet∆E (eV): 2.48Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
37a	-13.6094	45a	-0.6706	1.14
37a	-13.6094	46a	-0.4237	2.77
37a	-13.6094	57a		1.41
38a	-13.2708	44a	-1.6802	4.18
38a	-13.2708	46a	-0.4237	1.09
40a	-13.0649	44a	-1.6802	6.1
40a	-13.0649	46a	-0.4237	5.19
40a	-13.0649	57a		2.1
41a	-12.1785	44a	-1.6802	1.28
41a	-12.1785	45a	-0.6706	9.45

Warning: Σc²_i < 50 %

13 triplet∆E (eV): 2.67Osc. strength : 7.29E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
37a	-13.6094	44a	-1.6802	6.24
37a	-13.6094	45a	-0.6706	2.85
38a	-13.2708	46a	-0.4237	1.76
40a	-13.0649	44a	-1.6802	5.07
40a	-13.0649	46a	-0.4237	1.48
41a	-12.1785	44a	-1.6802	25.17
41a	-12.1785	45a	-0.6706	14.8
41a	-12.1785	46a	-0.4237	1.18
41a	-12.1785	57a		1.02
41a	-12.1785	61a		2.32

14 triplet∆E (eV): 3.33Osc. strength : 2.74E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
31a	-16.9856	45a	-0.6706	1.31
33a	-16.4951	46a	-0.4237	1.34
36a	-13.7749	44a	-1.6802	8.01
39a	-13.1785	44a	-1.6802	2.82
43a	-9.9142	45a	-0.6706	74.08

15 triplet∆E (eV): 3.46Osc. strength : 2.84E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
31a	-16.9856	46a	-0.4237	1.18
33a	-16.4951	45a	-0.6706	1.44
36a	-13.7749	44a	-1.6802	2.46
36a	-13.7749	57a		1.27
39a	-13.1785	44a	-1.6802	12.5
39a	-13.1785	61a		1.31
43a	-9.9142	44a	-1.6802	1.52
43a	-9.9142	46a	-0.4237	68.4

16 triplet∆E (eV): 3.35Osc. strength : 3.18E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
35a	-14.4653	44a	-1.6802	5.34
35a	-14.4653	45a	-0.6706	2.9
35a	-14.4653	46a	-0.4237	2.7
38a	-13.2708	44a	-1.6802	1.36
40a	-13.0649	44a	-1.6802	17.13
40a	-13.0649	45a	-0.6706	5.89
40a	-13.0649	46a	-0.4237	3.4
40a	-13.0649	61a		2.07
41a	-12.1785	44a	-1.6802	9.67
41a	-12.1785	45a	-0.6706	6.79

17 triplet∆E (eV): 4.01Osc. strength : 6.57E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
30a	-17.2259	44a	-1.6802	4.9
32a	-16.6455	45a	-0.6706	1.75
32a	-16.6455	46a	-0.4237	1.99
32a	-16.6455	57a		1.84
37a	-13.6094	44a	-1.6802	24.48
37a	-13.6094	45a	-0.6706	1.15
37a	-13.6094	46a	-0.4237	5.64
37a	-13.6094	57a		2.27
38a	-13.2708	44a	-1.6802	13.12
38a	-13.2708	45a	-0.6706	2.65

18 triplet∆E (eV): 5.17Osc. strength : 5.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
31a	-16.9856	44a	-1.6802	5.53
31a	-16.9856	57a		1.47
33a	-16.4951	44a	-1.6802	4.29
34a	-14.9057	44a	-1.6802	1.03
34a	-14.9057	45a	-0.6706	1.1
34a	-14.9057	46a	-0.4237	6.37
36a	-13.7749	44a	-1.6802	8.47
36a	-13.7749	46a	-0.4237	7.85
39a	-13.1785	44a	-1.6802	11.96
39a	-13.1785	45a	-0.6706	12.73

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
30a	-17.2259	45a	-0.6706	1.77
30a	-17.2259	46a	-0.4237	1.38
30a	-17.2259	57a		1.28
32a	-16.6455	44a	-1.6802	5.13
32a	-16.6455	45a	-0.6706	2.57
32a	-16.6455	61a		1.02
35a	-14.4653	44a	-1.6802	1.6
37a	-13.6094	44a	-1.6802	10.62
37a	-13.6094	46a	-0.4237	3.05
38a	-13.2708	44a	-1.6802	16.6

Warning: Σc²_i < 50 %

20 triplet∆E (eV): 5.28Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
31a	-16.9856	44a	-1.6802	3.82
31a	-16.9856	45a	-0.6706	1.02
33a	-16.4951	44a	-1.6802	3.99
33a	-16.4951	57a		1.11
34a	-14.9057	45a	-0.6706	8.7
36a	-13.7749	44a	-1.6802	5.14
36a	-13.7749	45a	-0.6706	10.24
39a	-13.1785	44a	-1.6802	5.03
39a	-13.1785	45a	-0.6706	1.4
39a	-13.1785	46a	-0.4237	18.1

Final results


Total Energy	-643.13387633	Eh
Final Single Point Energy	-643.0334181	Eh
Nuclear Repulsion	752.80104213	Eh

Report data

This HTML file

Title:	1,2,3,4,5,6,7,8-octaaza_Cs_PBE-DH-INVEST
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494685
Program:	Orca 6.1.0 - RELEASE
Author:	Maiz Pastor, Pablo
Formula:	C4HN9
Calculation type:	Single point
Method:	TDDFT ( PBE )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment MP2

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

TRIPLET

Final results