AX1_Orca_TDDFT

JOB |

Atomic coordinates [Å]

29
AX1_Orca_TDDFT
Ru	0.009511	0.000271	-0.005835
Cl	-0.055676	0.013494	2.334142
Cl	-0.012941	-0.013123	-2.346504
O	1.383591	1.448377	-0.000571
O	1.383045	-1.448897	0.014661
N	-1.364685	1.478372	-0.026876
N	-1.366113	-1.476450	-0.009369
C	2.638395	1.244670	0.009970
C	3.266265	-0.000385	0.021346
H	4.346423	-0.000518	0.028403
C	2.637984	-1.245308	0.022354
C	3.468820	2.488498	0.008915
H	3.220994	3.084243	-0.871254
H	4.533625	2.270018	0.009777
H	3.220495	3.086410	0.887552
C	3.468660	-2.488969	0.032258
H	3.219336	-3.080223	0.915083
H	4.533377	-2.270040	0.032910
H	3.222520	-3.091599	-0.843703
C	-2.113441	2.342004	-0.035116
C	-3.058688	3.427571	-0.040085
H	-3.871762	3.200943	-0.728692
H	-2.561370	4.344049	-0.355235
H	-3.461250	3.561309	0.963491
C	-2.113159	-2.341626	-0.009039
C	-3.051143	-3.433413	-0.009745
H	-4.068241	-3.043618	-0.005384
H	-2.894457	-4.047271	0.876556
H	-2.899804	-4.041219	-0.901120

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
Ru1	O4	1.996280
Ru1	O5	1.996773
Ru1	Cl2	2.340922
Ru1	N7	2.018182
Ru1	Cl3	2.340815
Ru1	N6	2.018326
O4	C8	1.271275
O5	C11	1.271369
N6	C20	1.143050
N7	C25	1.143069
C8	C9	1.394458
C8	C12	1.495565
C9	H10	1.080181
C9	C11	1.394479
C11	C16	1.495598
C12	H14	1.086988
C12	H13	1.091342
C12	H15	1.091406
C16	H18	1.086992
C16	H17	1.091386
C16	H19	1.091355
C20	C21	1.439435
C21	H23	1.089301
C21	H22	1.089325
C21	H24	1.089544
C25	C26	1.439379
C26	H29	1.089441
C26	H28	1.089450
C26	H27	1.089242

Solvation input


CPCM Dielectric	-0.03747025988287Eh
Parameters:
Epsilon	4.8030
Refrac	1.4459
Epsilon function type	CPCM
Radii (Å):
Ru	2.4000
Cl	2.1000
O	1.8240
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1625.45164484976499	Eh
Nuclear Repulsion	1559.23868252063880	Eh
Electronic Energy	-3184.65291134491463	Eh
One Electron Energy	-5375.06460794873328	Eh
Two Electron Energy	2190.41169660381865	Eh
Potential Energy	-3185.99595661497460	Eh
Kinetic Energy	1560.54431176520961	Eh
Virial Ratio	2.04159275234622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.116556485	-19.620879984	-2.504323499
y	-0.052182633	0.046753036	-0.005429597
z	0.201348088	-0.214131571	-0.012783483
μ [Debye]			6.365582353

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN 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	Doblet	-59.735094	0.00	0	0.0000
1 0-2A -> 1-2A		-59.722127	.35	2846	3513.866	1.94E-04	1.75E-03	-1.49E-01	-6.59E-04	1.49E-01
2 0-2A -> 2-2A		-59.713848	.58	4663	2144.612	3.56E-05	-2.59E-04	-1.23E-03	-5.01E-02	5.01E-02
3 0-2A -> 3-4A		-59.647374	2.39	19252	519.424	5.29E-08	-9.20E-04	-3.00E-05	-2.10E-04	9.53E-07
4 0-2A -> 4-2A		-59.646614	2.41	19419	514.963	3.37E-02	7.55E-01	-2.90E-04	6.17E-03	7.55E-01
5 0-2A -> 5-4A		-59.630708	2.84	22910	436.496	1.42E-05	1.43E-02	-1.00E-05	2.00E-05	1.41E-02
6 0-2A -> 6-2A		-59.625469	2.98	24060	415.634	4.99E-08	2.50E-04	-7.79E-04	1.49E-04	9.53E-07
7 0-2A -> 7-2A		-59.616796	3.22	25963	385.163	5.13E-03	-3.02E-03	1.41E-03	2.55E-01	2.55E-01
8 0-2A -> 8-2A		-59.616538	3.23	26020	384.326	1.71E-07	2.10E-04	1.29E-04	-1.44E-03	9.53E-07
9 0-2A -> 9-2A		-59.613752	3.30	26631	375.499	4.15E-02	5.02E-03	-4.32E-03	-7.16E-01	7.16E-01
10 0-2A -> 10-4A		-59.612235	3.34	26964	370.864	1.54E-07	-1.60E-04	1.28E-03	-4.29E-04	9.53E-07
11 0-2A -> 11-4A		-59.611838	3.35	27051	369.671	6.22E-04	6.80E-04	-8.63E-02	-1.11E-02	8.70E-02
12 0-2A -> 12-2A		-59.611647	3.36	27093	369.098	2.70E-02	6.77E-03	-1.36E-03	-5.72E-01	5.73E-01
13 0-2A -> 13-2A		-59.608019	3.46	27890	358.561	1.66E-03	-1.92E-03	1.40E-01	-2.89E-03	1.40E-01
14 0-2A -> 14-2A		-59.605504	3.53	28442	351.602	1.39E-03	1.27E-01	2.12E-03	-3.20E-04	1.27E-01
15 0-2A -> 15-2A		-59.602258	3.61	29154	343.010	2.82E-03	-1.78E-01	-1.47E-03	-5.19E-04	1.78E-01
16 0-2A -> 16-2A		-59.600880	3.65	29456	339.487	4.61E-07	1.08E-03	1.96E-03	3.20E-04	3.16E-03
17 0-2A -> 17-4A		-59.598887	3.71	29894	334.519	1.48E-02	4.04E-01	2.90E-04	2.72E-03	4.04E-01
18 0-2A -> 18-2A		-59.597133	3.75	30279	330.267	1.86E-03	-1.42E-01	2.99E-04	-3.01E-03	1.42E-01
19 0-2A -> 19-4A		-59.589834	3.95	31881	313.673	5.06E-07	9.60E-04	-1.66E-03	1.23E-03	3.16E-03
20 0-2A -> 20-2A		-59.588811	3.98	32105	311.478	1.48E-04	2.77E-03	-3.89E-02	4.09E-04	3.89E-02
21 0-2A -> 21-2A		-59.582419	4.15	33508	298.438	8.36E-02	-9.06E-01	-4.20E-04	-9.15E-03	9.06E-01
22 0-2A -> 22-2A		-59.581246	4.19	33766	296.162	7.78E-04	-8.32E-02	2.08E-03	2.55E-02	8.71E-02
23 0-2A -> 23-2A		-59.578948	4.25	34270	291.805	2.99E-06	1.06E-03	5.19E-03	8.00E-04	5.47E-03
24 0-2A -> 24-2A		-59.575975	4.33	34923	286.351	1.52E-06	1.04E-03	-3.10E-03	1.88E-03	3.16E-03
25 0-2A -> 25-2A		-59.573747	4.39	35411	282.397	5.43E-04	2.20E-04	-1.12E-03	-7.10E-02	7.10E-02
26 0-2A -> 26-2A		-59.566733	4.58	36951	270.632	3.87E-02	-1.53E-03	-5.87E-01	3.46E-03	5.87E-01
27 0-2A -> 27-4A		-59.566109	4.60	37088	269.633	1.59E-03	-1.31E-03	5.59E-04	1.18E-01	1.18E-01
28 0-2A -> 28-2A		-59.559855	4.77	38460	260.010	1.63E-02	-4.78E-03	1.78E-03	3.74E-01	3.74E-01
29 0-2A -> 29-4A		-59.548571	5.08	40937	244.281	6.26E-05	-1.22E-03	3.01E-03	2.22E-02	2.23E-02
30 0-2A -> 30-2A		-59.548251	5.08	41007	243.862	9.65E-02	-2.33E-03	-8.80E-01	7.74E-03	8.80E-01
31 0-2A -> 31-2A		-59.548113	5.09	41037	243.682	8.10E-04	6.09E-04	-3.18E-02	-7.40E-02	8.06E-02
32 0-2A -> 32-4A		-59.545436	5.16	41625	240.243	5.09E-03	-2.06E-03	-2.00E-01	2.68E-03	2.00E-01
33 0-2A -> 33-4A		-59.542751	5.23	42214	236.890	2.48E-04	4.40E-02	-2.00E-05	4.49E-04	4.40E-02
34 0-2A -> 34-4A		-59.541348	5.27	42522	235.174	5.63E-05	3.36E-03	1.90E-02	7.86E-03	2.09E-02
35 0-2A -> 35-4A		-59.541126	5.28	42571	234.905	1.82E-02	-5.70E-03	3.75E-01	4.80E-04	3.75E-01
36 0-2A -> 36-4A		-59.539325	5.33	42966	232.743	5.69E-03	2.08E-01	-2.44E-03	4.08E-03	2.08E-01
37 0-2A -> 37-2A		-59.538738	5.34	43095	232.048	1.12E-04	-3.22E-03	-4.83E-03	2.87E-02	2.93E-02
38 0-2A -> 38-2A		-59.536415	5.41	43605	229.334	2.38E-03	-1.86E-03	8.09E-04	1.34E-01	1.34E-01
39 0-2A -> 39-4A		-59.535385	5.43	43831	228.152	8.53E-07	6.70E-04	8.49E-04	2.28E-03	3.16E-03
40 0-2A -> 40-4A		-59.534953	5.45	43926	227.660	5.55E-05	-1.97E-02	-5.08E-03	-1.49E-04	2.04E-02
41 0-2A -> 41-2A		-59.534921	5.45	43933	227.623	3.89E-04	8.21E-03	5.29E-02	-7.40E-03	5.40E-02
42 0-2A -> 42-4A		-59.534437	5.46	44039	227.073	1.02E-02	2.89E-03	-1.62E-03	-2.77E-01	2.77E-01
43 0-2A -> 43-4A		-59.532923	5.50	44371	225.374	4.03E-06	4.34E-03	2.93E-03	1.53E-03	5.47E-03
44 0-2A -> 44-4A		-59.531876	5.53	44601	224.212	4.98E-07	1.70E-04	-2.40E-04	1.89E-03	9.53E-07
45 0-2A -> 45-2A		-59.530806	5.56	44836	223.038	3.26E-03	1.54E-01	-3.04E-03	7.60E-04	1.54E-01
46 0-2A -> 46-2A		-59.530752	5.56	44848	222.979	2.34E-03	5.13E-03	-1.31E-01	3.80E-04	1.31E-01
47 0-2A -> 47-2A		-59.530726	5.56	44853	222.951	2.23E-02	-9.49E-04	4.05E-01	-1.06E-03	4.05E-01
48 0-2A -> 48-2A		-59.529705	5.59	45077	221.843	9.14E-04	-5.59E-03	8.14E-02	3.98E-03	8.17E-02
49 0-2A -> 49-2A		-59.528792	5.61	45278	220.861	1.83E-06	-1.80E-03	-1.44E-03	-2.83E-03	3.16E-03
50 0-2A -> 50-4A		-59.527944	5.64	45464	219.956	2.12E-03	-1.11E-03	8.00E-05	1.23E-01	1.23E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.35Osc. strength : 1.94E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
66b	-8.3379	73b	-3.2653	2.44
72b	-6.1603	73b	-3.2653	95.2

2 ∆E (eV): 0.58Osc. strength : 3.56E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71b	-6.5738	73b	-3.2653	96.21

3 ∆E (eV): 2.39Osc. strength : 5.29E-08

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.4456	75a	-1.1552	1.56
73a	-6.4536	75a	-1.1552	38.86
66b	-8.3379	75b	-0.8837	1.48
72b	-6.1603	75b	-0.8837	55.69

4 ∆E (eV): 2.41Osc. strength : 3.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70b	-6.8800	73b	-3.2653	97.24

5 ∆E (eV): 2.84Osc. strength : 1.42E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	75a	-1.1552	41.49
71b	-6.5738	75b	-0.8837	54.88

6 ∆E (eV): 2.98Osc. strength : 4.99E-08

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.4456	75a	-1.1552	1.58
73a	-6.4536	75a	-1.1552	55.11
72b	-6.1603	75b	-0.8837	39.27

7 ∆E (eV): 3.22Osc. strength : 5.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-8.9628	75a	-1.1552	3.36
67a	-8.4456	76a	-0.1483	1.23
70a	-7.2850	75a	-1.1552	11.73
72a	-6.6224	75a	-1.1552	43.12
73a	-6.4536	76a	-0.1483	16.03
69b	-7.8886	73b	-3.2653	16.64
72b	-6.1603	76b	0.2189	4.61

8 ∆E (eV): 3.23Osc. strength : 1.71E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
68b	-7.9795	73b	-3.2653	99.36

9 ∆E (eV): 3.30Osc. strength : 4.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.4456	76a	-0.1483	1.43
73a	-6.4536	76a	-0.1483	18
69b	-7.8886	73b	-3.2653	55.8
72b	-6.1603	76b	0.2189	19.14
72b	-6.1603	77b	0.3738	1.06

10 ∆E (eV): 3.34Osc. strength : 1.54E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	76a	-0.1483	45.64
71b	-6.5738	76b	0.2189	46.08
71b	-6.5738	77b	0.3738	2.88

11 ∆E (eV): 3.35Osc. strength : 6.22E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-7.2850	74a	-1.2485	6.96
72a	-6.6224	74a	-1.2485	43.64
66b	-8.3379	73b	-3.2653	13.42
70b	-6.8800	74b	-1.2383	33.41

12 ∆E (eV): 3.36Osc. strength : 2.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-8.9628	75a	-1.1552	2.14
70a	-7.2850	75a	-1.1552	8.59
72a	-6.6224	75a	-1.1552	25.71
73a	-6.4536	76a	-0.1483	11.59
66b	-8.3379	76b	0.2189	1.11
69b	-7.8886	73b	-3.2653	23.97
72b	-6.1603	76b	0.2189	21.57
72b	-6.1603	77b	0.3738	1.44

13 ∆E (eV): 3.46Osc. strength : 1.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-7.2850	74a	-1.2485	1.08
72a	-6.6224	74a	-1.2485	4.81
66b	-8.3379	73b	-3.2653	80.64
70b	-6.8800	74b	-1.2383	8.14
72b	-6.1603	73b	-3.2653	2.49

14 ∆E (eV): 3.53Osc. strength : 1.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	75a	-1.1552	10.92
67b	-8.2187	73b	-3.2653	71.86
71b	-6.5738	75b	-0.8837	6.19
72b	-6.1603	74b	-1.2383	6.33

15 ∆E (eV): 3.61Osc. strength : 2.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	75a	-1.1552	1.02
64b	-8.4682	73b	-3.2653	94.61
72b	-6.1603	74b	-1.2383	2.36

16 ∆E (eV): 3.65Osc. strength : 4.61E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
72a	-6.6224	76a	-0.1483	1.47
65b	-8.4569	73b	-3.2653	92.91
71b	-6.5738	74b	-1.2383	2.7

17 ∆E (eV): 3.71Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	75a	-1.1552	2.15
73a	-6.4536	74a	-1.2485	15.91
64b	-8.4682	73b	-3.2653	2.6
67b	-8.2187	73b	-3.2653	9.19
71b	-6.5738	75b	-0.8837	1.47
72b	-6.1603	74b	-1.2383	65.28

18 ∆E (eV): 3.75Osc. strength : 1.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	75a	-1.1552	40.92
73a	-6.4536	74a	-1.2485	3.21
67b	-8.2187	73b	-3.2653	13.03
71b	-6.5738	75b	-0.8837	33.51
72b	-6.1603	74b	-1.2383	6.95

19 ∆E (eV): 3.95Osc. strength : 5.06E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	74a	-1.2485	2.27
65b	-8.4569	73b	-3.2653	3.16
71b	-6.5738	74b	-1.2383	92.51

20 ∆E (eV): 3.98Osc. strength : 1.48E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	76a	-0.1483	48.74
71b	-6.5738	76b	0.2189	43.74
71b	-6.5738	77b	0.3738	2.75

21 ∆E (eV): 4.15Osc. strength : 8.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
73a	-6.4536	74a	-1.2485	77.15
67b	-8.2187	73b	-3.2653	1.59
72b	-6.1603	74b	-1.2383	16.2

22 ∆E (eV): 4.19Osc. strength : 7.78E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.4456	76a	-0.1483	1.29
72a	-6.6224	75a	-1.1552	2.99
73a	-6.4536	76a	-0.1483	43.54
63b	-9.2511	73b	-3.2653	4.24
72b	-6.1603	76b	0.2189	39.98
72b	-6.1603	77b	0.3738	2.08

23 ∆E (eV): 4.25Osc. strength : 2.99E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-8.9628	76a	-0.1483	3.22
70a	-7.2850	76a	-0.1483	6.18
71a	-6.9139	74a	-1.2485	51.74
72a	-6.6224	76a	-0.1483	33.79
71b	-6.5738	74b	-1.2383	1.33

24 ∆E (eV): 4.33Osc. strength : 1.52E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-8.9628	76a	-0.1483	3.35
70a	-7.2850	76a	-0.1483	6.85
71a	-6.9139	74a	-1.2485	43.4
72a	-6.6224	76a	-0.1483	39.5
65b	-8.4569	73b	-3.2653	1.78
71b	-6.5738	74b	-1.2383	1.46

25 ∆E (eV): 4.39Osc. strength : 5.43E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
73a	-6.4536	76a	-0.1483	2.17
60b	-10.4062	73b	-3.2653	1.07
63b	-9.2511	73b	-3.2653	89.18
65b	-8.4569	74b	-1.2383	1.36
72b	-6.1603	76b	0.2189	2.01

26 ∆E (eV): 4.58Osc. strength : 3.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-8.9628	74a	-1.2485	1.04
70a	-7.2850	74a	-1.2485	27.66
72a	-6.6224	74a	-1.2485	44.14
70b	-6.8800	74b	-1.2383	22.65

27 ∆E (eV): 4.60Osc. strength : 1.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
66a	-8.4723	75a	-1.1552	1.4
70a	-7.2850	75a	-1.1552	48.35
72a	-6.6224	75a	-1.1552	15.56
64b	-8.4682	75b	-0.8837	1.63
70b	-6.8800	75b	-0.8837	31.26

28 ∆E (eV): 4.77Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-7.2850	75a	-1.1552	26.1
72a	-6.6224	75a	-1.1552	6.36
70b	-6.8800	75b	-0.8837	65

29 ∆E (eV): 5.08Osc. strength : 6.26E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
65a	-8.4772	74a	-1.2485	34.62
69a	-7.9974	74a	-1.2485	9.15
60b	-10.4062	73b	-3.2653	5.25
63b	-9.2511	73b	-3.2653	2.53
65b	-8.4569	74b	-1.2383	36.17
68b	-7.9795	74b	-1.2383	8.77

30 ∆E (eV): 5.08Osc. strength : 9.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-7.9974	75a	-1.1552	8.63
70a	-7.2850	74a	-1.2485	53.47
72a	-6.6224	74a	-1.2485	1.66
62b	-10.2313	73b	-3.2653	4.29
70b	-6.8800	74b	-1.2383	24.19

31 ∆E (eV): 5.09Osc. strength : 8.10E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-8.9628	75a	-1.1552	1.81
65a	-8.4772	74a	-1.2485	2.56
66a	-8.4723	75a	-1.1552	1.91
70a	-7.2850	75a	-1.1552	1.82
58b	-10.7549	73b	-3.2653	1.58
60b	-10.4062	73b	-3.2653	79.83
65b	-8.4569	74b	-1.2383	2.5
67b	-8.2187	75b	-0.8837	2.5

32 ∆E (eV): 5.16Osc. strength : 5.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
65a	-8.4772	75a	-1.1552	1.51
69a	-7.9974	75a	-1.1552	59.16
70a	-7.2850	74a	-1.2485	3.02
73a	-6.4536	77a	0.2606	3.62
68b	-7.9795	75b	-0.8837	17.54
70b	-6.8800	74b	-1.2383	1.89
72b	-6.1603	78b	0.4178	10.35

33 ∆E (eV): 5.23Osc. strength : 2.48E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
68a	-8.1473	75a	-1.1552	52.34
69b	-7.8886	75b	-0.8837	45.63

34 ∆E (eV): 5.27Osc. strength : 5.63E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
73a	-6.4536	79a	0.3894	2.29
72b	-6.1603	79b	0.4279	91.46

35 ∆E (eV): 5.28Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-7.9974	75a	-1.1552	11.65
71a	-6.9139	78a	0.3798	1.4
73a	-6.4536	77a	0.2606	8.34
55b	-11.0209	73b	-3.2653	1.36
68b	-7.9795	75b	-0.8837	1.39
72b	-6.1603	78b	0.4178	67.07

36 ∆E (eV): 5.33Osc. strength : 5.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
61a	-10.3185	78a	0.3798	1.55
71a	-6.9139	79a	0.3894	24.07
72a	-6.6224	77a	0.2606	1.69
73a	-6.4536	80a	0.5210	5.48
61b	-10.3257	77b	0.3738	1.49
71b	-6.5738	79b	0.4279	49.68
72b	-6.1603	80b	0.5548	6.54

37 ∆E (eV): 5.34Osc. strength : 1.12E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71b	-6.5738	78b	0.4178	1.79
72b	-6.1603	76b	0.2189	5.09
72b	-6.1603	77b	0.3738	89

38 ∆E (eV): 5.41Osc. strength : 2.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
65a	-8.4772	74a	-1.2485	32.94
69a	-7.9974	74a	-1.2485	16.97
65b	-8.4569	74b	-1.2383	32.34
68b	-7.9795	74b	-1.2383	15.76

39 ∆E (eV): 5.43Osc. strength : 8.53E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.4456	75a	-1.1552	69.37
70a	-7.2850	76a	-0.1483	1.28
73a	-6.4536	75a	-1.1552	2.79
66b	-8.3379	75b	-0.8837	21.07

40 ∆E (eV): 5.45Osc. strength : 5.55E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
73a	-6.4536	77a	0.2606	1.03
73a	-6.4536	80a	0.5210	6.55
71b	-6.5738	77b	0.3738	2.81
71b	-6.5738	79b	0.4279	13.04
72b	-6.1603	80b	0.5548	68.8

41 ∆E (eV): 5.45Osc. strength : 3.89E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	78a	0.3798	6.77
73a	-6.4536	77a	0.2606	20.95
61b	-10.3257	79b	0.4279	1.26
62b	-10.2313	73b	-3.2653	1.01
68b	-7.9795	75b	-0.8837	1.19
71b	-6.5738	76b	0.2189	3.09
71b	-6.5738	77b	0.3738	46.03
71b	-6.5738	79b	0.4279	1.14
72b	-6.1603	78b	0.4178	8.42
72b	-6.1603	80b	0.5548	3.42

42 ∆E (eV): 5.46Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
66a	-8.4723	75a	-1.1552	47.33
60b	-10.4062	73b	-3.2653	4.42
64b	-8.4682	75b	-0.8837	34.19
67b	-8.2187	75b	-0.8837	8.46
70b	-6.8800	75b	-0.8837	1.37

43 ∆E (eV): 5.50Osc. strength : 4.03E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	77a	0.2606	5.26
73a	-6.4536	78a	0.3798	2.95
58b	-10.7549	73b	-3.2653	3.18
71b	-6.5738	78b	0.4178	77.86
72b	-6.1603	77b	0.3738	2.85

44 ∆E (eV): 5.53Osc. strength : 4.98E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.4456	75a	-1.1552	1.83
70a	-7.2850	76a	-0.1483	57.11
72a	-6.6224	76a	-0.1483	15.09
73a	-6.4536	79a	0.3894	2.25
69b	-7.8886	74b	-1.2383	4.22
70b	-6.8800	76b	0.2189	14.08

45 ∆E (eV): 5.56Osc. strength : 3.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
68a	-8.1473	75a	-1.1552	45.63
69b	-7.8886	75b	-0.8837	53.04

46 ∆E (eV): 5.56Osc. strength : 2.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-7.2850	76a	-0.1483	1.03
71a	-6.9139	78a	0.3798	1.17
73a	-6.4536	77a	0.2606	4.8
73a	-6.4536	79a	0.3894	59.74
61b	-10.3257	73b	-3.2653	4.55
70b	-6.8800	76b	0.2189	1.07
71b	-6.5738	77b	0.3738	1.77
71b	-6.5738	80b	0.5548	14.17
72b	-6.1603	79b	0.4279	2.73

47 ∆E (eV): 5.56Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-6.9139	78a	0.3798	11.22
73a	-6.4536	77a	0.2606	45.32
73a	-6.4536	79a	0.3894	6.35
62b	-10.2313	73b	-3.2653	5.76
68b	-7.9795	75b	-0.8837	4.38
71b	-6.5738	76b	0.2189	1.07
71b	-6.5738	77b	0.3738	15.93
71b	-6.5738	80b	0.5548	1.51
72b	-6.1603	78b	0.4178	2.93

48 ∆E (eV): 5.59Osc. strength : 9.14E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-7.9974	75a	-1.1552	16.93
73a	-6.4536	77a	0.2606	7.16
62b	-10.2313	73b	-3.2653	6.74
68b	-7.9795	75b	-0.8837	64.75
72b	-6.1603	78b	0.4178	2.02

49 ∆E (eV): 5.61Osc. strength : 1.83E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-7.2850	76a	-0.1483	3.75
72a	-6.6224	76a	-0.1483	1.06
63b	-9.2511	74b	-1.2383	3.48
69b	-7.8886	74b	-1.2383	87.87

50 ∆E (eV): 5.64Osc. strength : 2.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-8.9628	75a	-1.1552	10.89
66a	-8.4723	75a	-1.1552	4.82
72a	-6.6224	75a	-1.1552	1.33
73a	-6.4536	78a	0.3798	1.04
60b	-10.4062	73b	-3.2653	2.55
64b	-8.4682	75b	-0.8837	5.54
67b	-8.2187	75b	-0.8837	70.53

Final results


Total Energy	-1625.45164485	Eh
Final Single Point Energy	-1625.43867786	Eh
CPCM Dielectric	-0.03747026	Eh
Nuclear Repulsion	1559.23868252	Eh
<S^2>	0.757	(expected value: 0.75)

Report data

This HTML file

Title:	AX1_Orca_TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485755
Program:	Orca 6.1.0 - RELEASE
Author:	Novotny, Jan
Formula:	C9H13Cl2N2O2Ru
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO