EQ3_Orca_TDDFT

JOB |

Atomic coordinates [Å]

39
EQ3_Orca_TDDFT
Ru	0.027596	-0.413572	-0.004171
Cl	2.340261	-0.716317	0.140886
N	-0.149361	-0.509417	2.070944
O	0.313290	1.573662	0.149202
O	-1.955947	-0.087883	-0.123884
Cl	-0.381595	-2.707213	-0.184466
C	-0.556360	2.487503	-0.003106
C	-2.543575	1.032563	-0.240953
C	-1.918073	2.277896	-0.214011
C	-0.021717	3.881610	0.074647
C	-4.027609	0.949030	-0.403106
H	-2.544646	3.151021	-0.320229
H	-0.803584	4.625677	-0.054943
H	0.741446	4.018768	-0.693717
H	0.462584	4.028820	1.041627
H	-4.261808	0.346378	-1.282529
H	-4.482185	1.931209	-0.505338
H	-4.456357	0.439514	0.461758
C	0.701821	0.154468	2.859550
C	0.593450	0.147463	4.235324
C	-0.431647	-0.570111	4.825337
C	-1.315627	-1.252645	4.008830
C	-1.143150	-1.198541	2.640621
H	1.490030	0.696768	2.356422
H	1.310975	0.699354	4.827285
H	-0.540078	-0.596407	5.902342
H	-2.134958	-1.827760	4.418472
H	-1.806234	-1.720709	1.965171
C	-0.765851	-0.818398	-2.863377
C	-0.752851	-0.680375	-4.236377
N	0.135500	-0.223232	-2.075393
H	-1.507004	-1.424909	-2.361700
C	0.227120	0.099212	-4.824468
H	-1.504346	-1.185455	-4.827931
C	1.082697	0.530076	-2.643543
C	1.159982	0.714653	-4.008962
H	0.264119	0.223637	-5.899424
H	1.795228	0.984021	-1.968950
H	1.948177	1.332361	-4.417571

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	N3	2.084851
Ru1	Cl2	2.336903
Ru1	N31	2.082747
Ru1	Cl6	2.336821
Ru1	O4	2.013515
Ru1	O5	2.013665
N3	C19	1.336845
N3	C23	1.336802
O4	C7	1.270667
O5	C8	1.270595
C7	C9	1.393800
C7	C10	1.495133
C8	C9	1.393855
C8	C11	1.495202
C9	H12	1.079918
C10	H15	1.091453
C10	H14	1.091610
C10	H13	1.087081
C11	H17	1.087091
C11	H16	1.091523
C11	H18	1.091522
C19	C20	1.380053
C19	H24	1.080972
C20	C21	1.383420
C20	H25	1.081593
C21	H26	1.082769
C21	C22	1.383458
C22	C23	1.380098
C22	H27	1.081604
C23	H28	1.081005
C29	C30	1.379981
C29	H32	1.081131
C29	N31	1.337002
C30	H34	1.081567
C30	C33	1.383456
N31	C35	1.336955
C33	H37	1.082765
C33	C36	1.383492
C35	H38	1.081130
C35	C36	1.380004
C36	H39	1.081562

Solvation input


CPCM Dielectric	-0.02978607588757Eh
Parameters:
Epsilon	4.8030
Refrac	1.4459
Epsilon function type	CPCM
Radii (Å):
Ru	2.4000
Cl	2.1000
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1856.34047682437063	Eh
Nuclear Repulsion	2444.01859012559316	Eh
Electronic Energy	-4300.32927701797598	Eh
One Electron Energy	-7449.10451246684988	Eh
Two Electron Energy	3148.77523544887390	Eh
Potential Energy	-3646.71249729034207	Eh
Kinetic Energy	1790.37202046597167	Eh
Virial Ratio	2.03684622838399

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-30.006882497	27.525772464	-2.481110033
y	41.402461792	-37.993198277	3.409263516
z	-2.457969693	2.354711044	-0.103258649
μ [Debye]			10.720738421

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	-68.220223	0.00	0	0.0000
1 0-2A -> 1-2A		-68.204980	.41	3345	2989.302	2.99E-05	3.16E-02	-4.38E-02	4.32E-03	5.43E-02
2 0-2A -> 2-2A		-68.198018	.60	4873	2051.979	6.98E-06	1.76E-02	1.24E-02	2.34E-03	2.16E-02
3 0-2A -> 3-4A		-68.130876	2.43	19609	509.968	2.11E-06	4.78E-03	3.49E-03	5.40E-04	6.32E-03
4 0-2A -> 4-4A		-68.123594	2.63	21207	471.537	1.16E-05	7.81E-03	-1.08E-02	9.79E-04	1.34E-02
5 0-2A -> 5-4A		-68.110267	2.99	24132	414.387	1.18E-04	3.34E-02	2.21E-02	3.19E-03	4.02E-02
6 0-2A -> 6-2A		-68.108075	3.05	24613	406.286	2.44E-03	1.07E-01	-1.45E-01	-1.61E-03	1.80E-01
7 0-2A -> 7-4A		-68.105643	3.12	25147	397.661	1.81E-04	2.79E-02	-3.77E-02	1.29E-02	4.86E-02
8 0-2A -> 8-2A		-68.104114	3.16	25483	392.426	3.98E-04	5.74E-02	4.26E-02	6.10E-03	7.17E-02
9 0-2A -> 9-2A		-68.100836	3.25	26202	381.650	2.75E-02	4.72E-01	3.45E-01	5.64E-02	5.88E-01
10 0-2A -> 10-4A		-68.098249	3.32	26770	373.557	1.04E-03	-8.95E-02	-6.82E-02	-1.13E-02	1.13E-01
11 0-2A -> 11-2A		-68.097223	3.35	26995	370.439	7.47E-03	2.44E-01	1.74E-01	2.74E-02	3.01E-01
12 0-2A -> 12-2A		-68.097186	3.35	27003	370.328	1.53E-03	-7.31E-02	1.04E-01	5.03E-02	1.37E-01
13 0-2A -> 13-4A		-68.094469	3.42	27600	362.328	5.89E-02	5.27E-02	6.41E-02	-8.34E-01	8.38E-01
14 0-2A -> 14-2A		-68.091163	3.51	28325	353.046	3.69E-03	1.66E-01	1.22E-01	1.96E-02	2.07E-01
15 0-2A -> 15-4A		-68.087841	3.60	29054	344.186	1.17E-02	-2.14E-01	2.94E-01	-1.44E-02	3.64E-01
16 0-2A -> 16-4A		-68.087549	3.61	29118	343.430	8.81E-04	1.51E-02	-4.44E-03	-9.85E-02	9.97E-02
17 0-2A -> 17-2A		-68.086744	3.63	29295	341.358	7.99E-05	-2.21E-02	-1.99E-02	-3.09E-03	2.99E-02
18 0-2A -> 18-2A		-68.085243	3.67	29624	337.562	4.22E-05	-1.01E-02	1.83E-02	-5.66E-03	2.16E-02
19 0-2A -> 19-2A		-68.083598	3.72	29985	333.498	2.50E-03	-1.33E-01	-9.74E-02	-1.28E-02	1.65E-01
20 0-2A -> 20-2A		-68.081775	3.77	30386	329.106	4.30E-07	1.62E-03	1.37E-03	-3.40E-04	9.53E-07
21 0-2A -> 21-2A		-68.080051	3.81	30764	325.059	2.15E-01	1.03E-01	1.03E-01	-1.51	1.51
22 0-2A -> 22-2A		-68.077331	3.89	31361	318.872	3.67E-03	-1.17E-01	1.57E-01	5.59E-03	1.96E-01
23 0-2A -> 23-4A		-68.073741	3.99	32149	311.056	8.27E-04	-7.38E-02	-5.45E-02	-6.93E-03	9.20E-02
24 0-2A -> 24-2A		-68.073154	4.00	32278	309.815	8.86E-03	-1.77E-01	2.30E-01	7.39E-02	3.00E-01
25 0-2A -> 25-2A		-68.071184	4.06	32710	305.718	3.64E-04	4.15E-02	-4.39E-02	3.54E-03	6.05E-02
26 0-2A -> 26-4A		-68.070855	4.06	32782	305.047	9.55E-04	6.15E-02	7.56E-02	9.57E-03	9.79E-02
27 0-2A -> 27-2A		-68.070705	4.07	32815	304.740	9.89E-02	5.85E-01	-8.04E-01	4.67E-02	9.96E-01
28 0-2A -> 28-2A		-68.069880	4.09	32996	303.068	1.21E-05	-4.79E-03	-9.91E-03	-6.80E-04	1.09E-02
29 0-2A -> 29-2A		-68.066028	4.20	33842	295.496	8.32E-06	-7.53E-03	-4.76E-03	-1.22E-03	8.94E-03
30 0-2A -> 30-4A		-68.064706	4.23	34132	292.985	2.84E-05	-1.35E-02	-9.41E-03	-1.50E-03	1.64E-02
31 0-2A -> 31-2A		-68.064064	4.25	34273	291.781	3.17E-03	-9.75E-02	1.23E-01	7.58E-02	1.74E-01
32 0-2A -> 32-2A		-68.063129	4.27	34478	290.043	2.68E-04	4.07E-02	3.00E-02	2.88E-03	5.06E-02
33 0-2A -> 33-2A		-68.062773	4.28	34556	289.388	4.87E-05	-3.05E-03	-1.00E-04	2.13E-02	2.14E-02
34 0-2A -> 34-2A		-68.062249	4.30	34671	288.428	4.67E-05	1.61E-02	1.32E-02	3.06E-03	2.09E-02
35 0-2A -> 35-2A		-68.061522	4.32	34831	287.106	1.29E-03	8.85E-02	6.55E-02	1.01E-02	1.10E-01
36 0-2A -> 36-4A		-68.060176	4.36	35126	284.692	1.14E-03	-8.30E-02	-6.08E-02	-9.46E-03	1.03E-01
37 0-2A -> 37-4A		-68.058532	4.40	35487	281.797	1.67E-03	-7.28E-02	1.00E-01	-6.74E-03	1.24E-01
38 0-2A -> 38-2A		-68.057727	4.42	35664	280.401	1.27E-02	-2.01E-01	2.77E-01	-1.68E-02	3.43E-01
39 0-2A -> 39-4A		-68.056813	4.45	35864	278.833	1.11E-04	-1.81E-02	2.53E-02	7.11E-03	3.19E-02
40 0-2A -> 40-4A		-68.056716	4.45	35885	278.667	1.93E-05	-1.22E-02	-5.23E-03	-6.19E-04	1.34E-02
41 0-2A -> 41-2A		-68.055080	4.49	36245	275.906	2.45E-03	7.95E-02	-1.17E-01	4.57E-02	1.49E-01
42 0-2A -> 42-4A		-68.055039	4.49	36253	275.839	2.05E-04	-3.64E-02	-2.25E-02	-5.13E-03	4.32E-02
43 0-2A -> 43-2A		-68.051802	4.58	36964	270.537	3.10E-05	1.34E-02	9.67E-03	1.83E-03	1.67E-02
44 0-2A -> 44-2A		-68.050995	4.60	37141	269.247	1.05E-02	-8.16E-03	5.99E-02	-3.00E-01	3.06E-01
45 0-2A -> 45-2A		-68.047425	4.70	37925	263.684	4.39E-04	4.95E-02	3.63E-02	5.95E-03	6.17E-02
46 0-2A -> 46-2A		-68.046984	4.71	38021	263.013	1.00E-04	-1.70E-02	2.37E-02	-2.95E-03	2.94E-02
47 0-2A -> 47-2A		-68.046729	4.72	38077	262.626	5.72E-04	-9.60E-04	1.27E-02	-6.91E-02	7.03E-02
48 0-2A -> 48-2A		-68.046448	4.73	38139	262.202	3.92E-04	-2.01E-02	3.44E-02	-4.23E-02	5.82E-02
49 0-2A -> 49-4A		-68.045420	4.76	38365	260.660	3.24E-05	-4.32E-03	3.01E-03	1.58E-02	1.67E-02
50 0-2A -> 50-4A		-68.042257	4.84	39059	256.027	1.31E-03	3.08E-03	-2.15E-02	1.02E-01	1.05E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.41Osc. strength : 2.99E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79b	-9.3143	93b	-2.8300	1.71
90b	-7.2551	93b	-2.8300	3.36
92b	-5.9358	93b	-2.8300	92.29

2 ∆E (eV): 0.60Osc. strength : 6.98E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83b	-8.4770	93b	-2.8300	3.15
88b	-7.8304	93b	-2.8300	1.99
91b	-6.2586	93b	-2.8300	92.57

3 ∆E (eV): 2.43Osc. strength : 2.11E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-9.3695	97a	-0.8945	1.01
90a	-7.3312	97a	-0.8945	2.27
93a	-6.2227	95a	-1.4248	2.57
93a	-6.2227	97a	-0.8945	32.52
90b	-7.2551	98b	-0.6645	1.87
92b	-5.9358	95b	-1.4159	3.13
92b	-5.9358	98b	-0.6645	49.02
92b	-5.9358	99b	-0.5681	1.3

4 ∆E (eV): 2.63Osc. strength : 1.16E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.5663	97a	-0.8945	1.96
88a	-7.8584	97a	-0.8945	1.07
92a	-6.5577	95a	-1.4248	1.98
92a	-6.5577	97a	-0.8945	32.63
93a	-6.2227	100a	-0.2560	1.63
83b	-8.4770	98b	-0.6645	1.61
88b	-7.8304	98b	-0.6645	1.04
91b	-6.2586	95b	-1.4159	2.28
91b	-6.2586	98b	-0.6645	48.61
91b	-6.2586	99b	-0.5681	1.34

5 ∆E (eV): 2.99Osc. strength : 1.18E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3312	95a	-1.4248	7.85
93a	-6.2227	95a	-1.4248	23.67
93a	-6.2227	97a	-0.8945	2.46
90b	-7.2551	95b	-1.4159	9.2
92b	-5.9358	95b	-1.4159	51.86
92b	-5.9358	98b	-0.6645	1.72

6 ∆E (eV): 3.05Osc. strength : 2.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90b	-7.2551	93b	-2.8300	91.21
92b	-5.9358	93b	-2.8300	4.24

7 ∆E (eV): 3.12Osc. strength : 1.81E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-9.3695	100a	-0.2560	1.55
86a	-8.0703	100a	-0.2560	1.09
90a	-7.3312	100a	-0.2560	3.42
93a	-6.2227	100a	-0.2560	46.91
90b	-7.2551	93b	-2.8300	2.17
90b	-7.2551	100b	0.1991	1.5
91b	-6.2586	98b	-0.6645	3.1
92b	-5.9358	100b	0.1991	34.12

8 ∆E (eV): 3.16Osc. strength : 3.98E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3312	97a	-0.8945	1.55
91a	-6.8900	97a	-0.8945	1.23
92a	-6.5577	100a	-0.2560	5.9
93a	-6.2227	95a	-1.4248	7.9
93a	-6.2227	97a	-0.8945	41.23
91b	-6.2586	100b	0.1991	2.07
92b	-5.9358	95b	-1.4159	2.79
92b	-5.9358	98b	-0.6645	30.28

9 ∆E (eV): 3.25Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.8900	97a	-0.8945	11.24
89b	-7.4647	93b	-2.8300	83.44

10 ∆E (eV): 3.32Osc. strength : 1.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.5663	100a	-0.2560	2.95
88a	-7.8584	100a	-0.2560	1.5
91a	-6.8900	97a	-0.8945	4.57
92a	-6.5577	100a	-0.2560	40.97
93a	-6.2227	97a	-0.8945	1.15
83b	-8.4770	100b	0.1991	1.78
88b	-7.8304	100b	0.1991	1.05
89b	-7.4647	93b	-2.8300	2.13
91b	-6.2586	100b	0.1991	39.33

11 ∆E (eV): 3.35Osc. strength : 7.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	-10.3174	97a	-0.8945	1.83
80a	-9.2883	97a	-0.8945	1.4
82a	-8.9166	97a	-0.8945	1.72
90a	-7.3312	97a	-0.8945	1.27
91a	-6.8900	95a	-1.4248	4.38
91a	-6.8900	97a	-0.8945	66.64
92a	-6.5577	100a	-0.2560	2.22
93a	-6.2227	97a	-0.8945	1.67
89b	-7.4647	93b	-2.8300	11.76
91b	-6.2586	100b	0.1991	3.53

12 ∆E (eV): 3.35Osc. strength : 1.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.5663	97a	-0.8945	1.29
92a	-6.5577	95a	-1.4248	2.51
92a	-6.5577	97a	-0.8945	38.52
93a	-6.2227	100a	-0.2560	8.61
91b	-6.2586	95b	-1.4159	1.48
91b	-6.2586	98b	-0.6645	22.09
92b	-5.9358	100b	0.1991	17.43

13 ∆E (eV): 3.42Osc. strength : 5.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.2227	94a	-1.4361	9.77
92b	-5.9358	94b	-1.4498	83.24

14 ∆E (eV): 3.51Osc. strength : 3.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3312	95a	-1.4248	1.45
93a	-6.2227	95a	-1.4248	29.18
93a	-6.2227	97a	-0.8945	4.01
85b	-8.0501	93b	-2.8300	21.48
87b	-7.9572	93b	-2.8300	9.88
90b	-7.2551	95b	-1.4159	2.53
92b	-5.9358	95b	-1.4159	25.5
92b	-5.9358	98b	-0.6645	2.61

15 ∆E (eV): 3.60Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.5577	95a	-1.4248	15.5
92a	-6.5577	97a	-0.8945	1.19
91b	-6.2586	95b	-1.4159	71.87
91b	-6.2586	98b	-0.6645	2.42
92b	-5.9358	96b	-1.1386	3.58

16 ∆E (eV): 3.61Osc. strength : 8.81E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-8.0703	96a	-1.1605	1.15
92a	-6.5577	95a	-1.4248	1.96
93a	-6.2227	96a	-1.1605	19.73
91b	-6.2586	95b	-1.4159	1.41
92b	-5.9358	96b	-1.1386	66.13

17 ∆E (eV): 3.63Osc. strength : 7.99E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.5577	100a	-0.2560	2.54
83b	-8.4770	93b	-2.8300	32.94
88b	-7.8304	93b	-2.8300	56.72
91b	-6.2586	93b	-2.8300	5.2

18 ∆E (eV): 3.67Osc. strength : 4.22E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.2227	100a	-0.2560	2.59
79b	-9.3143	93b	-2.8300	2.9
86b	-8.0318	93b	-2.8300	87.79
92b	-5.9358	93b	-2.8300	1.37
92b	-5.9358	100b	0.1991	2.09

19 ∆E (eV): 3.72Osc. strength : 2.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.2227	95a	-1.4248	10.45
85b	-8.0501	93b	-2.8300	42.68
87b	-7.9572	93b	-2.8300	21.44
90b	-7.2551	95b	-1.4159	7.38
92b	-5.9358	95b	-1.4159	12.82

20 ∆E (eV): 3.77Osc. strength : 4.30E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91b	-6.2586	94b	-1.4498	98.66

21 ∆E (eV): 3.81Osc. strength : 2.15E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.2227	94a	-1.4361	83.25
92b	-5.9358	94b	-1.4498	12.58

22 ∆E (eV): 3.89Osc. strength : 3.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3312	100a	-0.2560	1.1
92a	-6.5577	95a	-1.4248	6.02
92a	-6.5577	97a	-0.8945	10.66
93a	-6.2227	100a	-0.2560	26.36
86b	-8.0318	93b	-2.8300	6.1
91b	-6.2586	98b	-0.6645	10.64
92b	-5.9358	100b	0.1991	32.08

23 ∆E (eV): 3.99Osc. strength : 8.27E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3312	95a	-1.4248	1.37
92a	-6.5577	96a	-1.1605	1.15
90b	-7.2551	95b	-1.4159	1.87
91b	-6.2586	96b	-1.1386	92.34

24 ∆E (eV): 4.00Osc. strength : 8.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.8900	100a	-0.2560	4.1
92a	-6.5577	95a	-1.4248	5.34
93a	-6.2227	96a	-1.1605	30.7
82b	-8.6741	93b	-2.8300	3.77
84b	-8.3919	93b	-2.8300	43.17
92b	-5.9358	96b	-1.1386	7.53

25 ∆E (eV): 4.06Osc. strength : 3.64E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.5663	100a	-0.2560	1.2
91a	-6.8900	95a	-1.4248	4.93
92a	-6.5577	94a	-1.4361	3.6
92a	-6.5577	100a	-0.2560	31.35
93a	-6.2227	95a	-1.4248	1.04
93a	-6.2227	97a	-0.8945	5.69
83b	-8.4770	100b	0.1991	1.03
88b	-7.8304	93b	-2.8300	3.47
91b	-6.2586	100b	0.1991	37.38
92b	-5.9358	98b	-0.6645	3.5

26 ∆E (eV): 4.06Osc. strength : 9.55E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3312	95a	-1.4248	25.38
91a	-6.8900	95a	-1.4248	11.15
92a	-6.5577	100a	-0.2560	2.31
93a	-6.2227	95a	-1.4248	19.71
90b	-7.2551	95b	-1.4159	24.93
91b	-6.2586	96b	-1.1386	3.75
91b	-6.2586	100b	0.1991	2.76
92b	-5.9358	95b	-1.4159	1.64

27 ∆E (eV): 4.07Osc. strength : 9.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.8900	100a	-0.2560	2.89
92a	-6.5577	95a	-1.4248	34.33
92a	-6.5577	97a	-0.8945	4.8
93a	-6.2227	96a	-1.1605	7.97
82b	-8.6741	93b	-2.8300	1.92
84b	-8.3919	93b	-2.8300	30.98
91b	-6.2586	95b	-1.4159	7.16
91b	-6.2586	98b	-0.6645	1.42
92b	-5.9358	96b	-1.1386	1.84

28 ∆E (eV): 4.09Osc. strength : 1.21E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.5577	94a	-1.4361	90.39
92a	-6.5577	100a	-0.2560	1.81
91b	-6.2586	100b	0.1991	1.63

29 ∆E (eV): 4.20Osc. strength : 8.32E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.8584	94a	-1.4361	1.12
92a	-6.5577	94a	-1.4361	1.3
85b	-8.0501	93b	-2.8300	29.52
87b	-7.9572	93b	-2.8300	60.83
92b	-5.9358	97b	-0.7009	3.4

30 ∆E (eV): 4.23Osc. strength : 2.84E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	96a	-1.1605	1.74
88a	-7.8584	94a	-1.4361	2.71
92a	-6.5577	94a	-1.4361	1.45
93a	-6.2227	98a	-0.6975	2.29
85b	-8.0501	93b	-2.8300	1.89
87b	-7.9572	93b	-2.8300	4.06
92b	-5.9358	97b	-0.7009	79.34
92b	-5.9358	98b	-0.6645	1.85

31 ∆E (eV): 4.25Osc. strength : 3.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.8900	100a	-0.2560	14.76
92a	-6.5577	95a	-1.4248	10.36
93a	-6.2227	96a	-1.1605	2.93
80b	-9.1516	93b	-2.8300	10.92
82b	-8.6741	93b	-2.8300	34.44
84b	-8.3919	93b	-2.8300	15.85
91b	-6.2586	95b	-1.4159	3.2
92b	-5.9358	96b	-1.1386	1.63

32 ∆E (eV): 4.27Osc. strength : 2.68E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	94a	-1.4361	3.87
88a	-7.8584	96a	-1.1605	2.3
90a	-7.3312	95a	-1.4248	1.63
91a	-6.8900	95a	-1.4248	20.01
91a	-6.8900	97a	-0.8945	1.25
92a	-6.5577	96a	-1.1605	21.55
83b	-8.4770	93b	-2.8300	16.09
87b	-7.9572	94b	-1.4498	2.74
88b	-7.8304	93b	-2.8300	10.5
88b	-7.8304	96b	-1.1386	2.35

33 ∆E (eV): 4.28Osc. strength : 4.87E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.8900	100a	-0.2560	34.55
92a	-6.5577	95a	-1.4248	6.78
93a	-6.2227	96a	-1.1605	22.77
77b	-9.7749	93b	-2.8300	4.03
82b	-8.6741	93b	-2.8300	1.67
84b	-8.3919	93b	-2.8300	4.2
91b	-6.2586	95b	-1.4159	2.89
92b	-5.9358	96b	-1.1386	12.27

34 ∆E (eV): 4.30Osc. strength : 4.67E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	94a	-1.4361	1.47
90a	-7.3312	95a	-1.4248	6.36
91a	-6.8900	95a	-1.4248	38.91
91a	-6.8900	97a	-0.8945	2.27
92a	-6.5577	96a	-1.1605	33
93a	-6.2227	95a	-1.4248	1.08
90b	-7.2551	95b	-1.4159	2.79
92b	-5.9358	99b	-0.5681	3.09

35 ∆E (eV): 4.32Osc. strength : 1.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-7.3312	95a	-1.4248	1.5
91a	-6.8900	95a	-1.4248	12.18
92a	-6.5577	96a	-1.1605	15.59
83b	-8.4770	93b	-2.8300	41.97
88b	-7.8304	93b	-2.8300	21.39
91b	-6.2586	100b	0.1991	1.09

36 ∆E (eV): 4.36Osc. strength : 1.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	94a	-1.4361	3.09
88a	-7.8584	96a	-1.1605	3.43
92a	-6.5577	96a	-1.1605	23.98
93a	-6.2227	99a	-0.5678	2.35
83b	-8.4770	93b	-2.8300	2.43
87b	-7.9572	94b	-1.4498	1.13
88b	-7.8304	93b	-2.8300	1.57
92b	-5.9358	98b	-0.6645	1.19
92b	-5.9358	99b	-0.5681	55.49

37 ∆E (eV): 4.40Osc. strength : 1.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-9.3695	94a	-1.4361	1.44
82a	-8.9166	96a	-1.1605	1.33
83a	-8.6252	96a	-1.1605	1.8
86a	-8.0703	94a	-1.4361	4.2
87a	-7.9641	99a	-0.5678	8.83
88a	-7.8584	98a	-0.6975	9.7
88a	-7.8584	99a	-0.5678	1.11
90a	-7.3312	94a	-1.4361	1.74
91a	-6.8900	94a	-1.4361	2.77
91a	-6.8900	100a	-0.2560	4.69

Warning: Σc²_i < 50 %

38 ∆E (eV): 4.42Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	99a	-0.5678	1.57
88a	-7.8584	98a	-0.6975	1.94
91a	-6.8900	94a	-1.4361	1.38
91a	-6.8900	100a	-0.2560	24.84
92a	-6.5577	95a	-1.4248	8.38
93a	-6.2227	96a	-1.1605	1.56
80b	-9.1516	93b	-2.8300	6.86
82b	-8.6741	93b	-2.8300	30.5
87b	-7.9572	99b	-0.5681	1.2
88b	-7.8304	97b	-0.7009	1.86

39 ∆E (eV): 4.45Osc. strength : 1.11E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-9.3695	96a	-1.1605	1.44
82a	-8.9166	94a	-1.4361	1.52
83a	-8.6252	94a	-1.4361	2.39
84a	-8.5663	99a	-0.5678	1.09
85a	-8.1103	98a	-0.6975	1.14
86a	-8.0703	96a	-1.1605	3.18
87a	-7.9641	98a	-0.6975	13.66
88a	-7.8584	99a	-0.5678	11.41
92a	-6.5577	99a	-0.5678	1.67
93a	-6.2227	96a	-1.1605	9.86

Warning: Σc²_i < 50 %

40 ∆E (eV): 4.45Osc. strength : 1.93E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	96a	-1.1605	10.56
88a	-7.8584	94a	-1.4361	16.75
93a	-6.2227	98a	-0.6975	10.43
83b	-8.4770	94b	-1.4498	2.13
85b	-8.0501	96b	-1.1386	3.59
87b	-7.9572	93b	-2.8300	1.13
87b	-7.9572	94b	-1.4498	1.05
87b	-7.9572	96b	-1.1386	12.02
88b	-7.8304	94b	-1.4498	23.72
92b	-5.9358	97b	-0.7009	11.23

41 ∆E (eV): 4.49Osc. strength : 2.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.8900	94a	-1.4361	94.33
91a	-6.8900	100a	-0.2560	1.76

42 ∆E (eV): 4.49Osc. strength : 2.05E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	94a	-1.4361	13.31
88a	-7.8584	96a	-1.1605	11.76
92a	-6.5577	96a	-1.1605	3
93a	-6.2227	99a	-0.5678	1.8
83b	-8.4770	93b	-2.8300	1.23
83b	-8.4770	96b	-1.1386	1.43
85b	-8.0501	94b	-1.4498	4.74
87b	-7.9572	94b	-1.4498	16.22
88b	-7.8304	93b	-2.8300	1.03
88b	-7.8304	96b	-1.1386	15.07

43 ∆E (eV): 4.58Osc. strength : 3.10E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	96a	-1.1605	3.94
88a	-7.8584	94a	-1.4361	6.71
93a	-6.2227	98a	-0.6975	83.9
88b	-7.8304	94b	-1.4498	1.81

44 ∆E (eV): 4.60Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90b	-7.2551	94b	-1.4498	1
91b	-6.2586	97b	-0.7009	88.83
91b	-6.2586	98b	-0.6645	1.75

45 ∆E (eV): 4.70Osc. strength : 4.39E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.9641	94a	-1.4361	2.94
88a	-7.8584	96a	-1.1605	2.59
93a	-6.2227	99a	-0.5678	90.67

46 ∆E (eV): 4.71Osc. strength : 1.00E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.8900	96a	-1.1605	94.11
81b	-8.9710	93b	-2.8300	1.11
91b	-6.2586	99b	-0.5681	2.54

47 ∆E (eV): 4.72Osc. strength : 5.72E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81b	-8.9710	93b	-2.8300	92.49
91b	-6.2586	99b	-0.5681	4.41

48 ∆E (eV): 4.73Osc. strength : 3.92E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.8900	96a	-1.1605	3.21
81b	-8.9710	93b	-2.8300	3.91
91b	-6.2586	98b	-0.6645	2.64
91b	-6.2586	99b	-0.5681	83.46

49 ∆E (eV): 4.76Osc. strength : 3.24E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-9.8425	95a	-1.4248	1.76
85a	-8.1103	95a	-1.4248	30.67
87a	-7.9641	95a	-1.4248	4.02
78b	-9.7556	95b	-1.4159	2.4
85b	-8.0501	95b	-1.4159	39.7
87b	-7.9572	95b	-1.4159	16.11

50 ∆E (eV): 4.84Osc. strength : 1.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-9.3695	94a	-1.4361	1.27
82a	-8.9166	96a	-1.1605	1.16
83a	-8.6252	96a	-1.1605	1.53
86a	-8.0703	94a	-1.4361	3.59
87a	-7.9641	99a	-0.5678	3.72
88a	-7.8584	98a	-0.6975	3.8
90a	-7.3312	94a	-1.4361	10.98
92a	-6.5577	98a	-0.6975	21.85
79b	-9.3143	94b	-1.4498	1.37
80b	-9.1516	96b	-1.1386	1.1

Final results


Total Energy	-1856.34047682	Eh
Final Single Point Energy	-1856.32523461	Eh
CPCM Dielectric	-0.02978608	Eh
Nuclear Repulsion	2444.01859013	Eh
<S^2>	0.754	(expected value: 0.75)

Report data

This HTML file

Title:	EQ3_Orca_TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485754
Program:	Orca 6.1.0 - RELEASE
Author:	Novotny, Jan
Formula:	C15H17Cl2N2O2Ru
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO