EQ1-Br_Orca

JOB |

Atomic coordinates [Å]

29
EQ1-Br_Orca_TDDFT
Ru	-0.253525	0.298351	-0.188531
O	-0.269560	-1.718570	-0.260099
O	1.745564	0.205961	0.075942
C	0.628485	-2.492556	0.196805
C	2.401389	-0.799341	0.492499
C	1.895083	-2.093005	0.625550
C	0.258956	-3.942407	0.214202
C	3.837113	-0.523882	0.811595
H	2.568168	-2.859717	0.980242
H	1.050750	-4.558743	0.634101
H	0.046850	-4.271805	-0.805342
H	-0.656702	-4.074815	0.793965
H	4.340478	-0.154621	-0.084581
H	4.350957	-1.411471	1.173828
H	3.894531	0.266152	1.563152
N	0.009213	0.367075	-2.165415
C	0.145416	0.419390	-3.300616
C	0.309152	0.494559	-4.730761
H	0.173826	1.526168	-5.057888
H	-0.433190	-0.138847	-5.217594
H	1.309127	0.157031	-5.005093
Br	-2.709792	0.282140	-0.527164
N	-0.508737	0.219672	1.787995
C	-0.679640	0.192968	2.919586
C	-0.898385	0.164336	4.343953
H	-1.796356	0.734510	4.584901
H	-0.042496	0.606232	4.855237
H	-1.025912	-0.866719	4.675381
Br	-0.100909	2.771512	-0.093342

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	N23	1.994487
Ru1	Br29	2.479693
Ru1	N16	1.995451
Ru1	Br22	2.479553
Ru1	O2	2.018254
Ru1	O3	2.018623
O2	C4	1.270551
O3	C5	1.270535
C4	C6	1.395612
C4	C7	1.496303
C5	C8	1.496330
C5	C6	1.395570
C6	H9	1.080138
C7	H10	1.087715
C7	H12	1.091827
C7	H11	1.092228
C8	H13	1.092182
C8	H15	1.091920
C8	H14	1.087687
N16	C17	1.144539
C17	C18	1.441449
C18	H21	1.090474
C18	H19	1.090661
C18	H20	1.090542
N23	C24	1.144735
C24	C25	1.441350
C25	H28	1.090496
C25	H27	1.090518
C25	H26	1.090645

Solvation input


CPCM Dielectric	-0.03973860372015Eh
Parameters:
Epsilon	4.8030
Refrac	1.4459
Epsilon function type	CPCM
Radii (Å):
Ru	2.4000
O	1.8240
C	2.0400
H	1.3200
N	1.8600
Br	2.2200

Total SCF energy

	Value	Units
Total Energy	-5853.04728145869740	Eh
Nuclear Repulsion	2217.95345172987390	Eh
Electronic Energy	-8070.96101739195637	Eh
One Electron Energy	-12588.57610688126806	Eh
Two Electron Energy	4517.61508948931169	Eh
Potential Energy	-11635.90642041109459	Eh
Kinetic Energy	5782.85913895239719	Eh
Virial Ratio	2.01213727341784

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	35.376056670	-32.632236573	2.743820097
y	-39.298363818	36.288217832	-3.010145986
z	12.069587109	-11.399590110	0.669996999
μ [Debye]			10.491938560

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	-215.098573	0.00	0	0.0000
1 0-2A -> 1-2A		-215.079191	.53	4254	2350.755	2.90E-04	9.21E-02	-1.05E-01	5.26E-02	1.49E-01
2 0-2A -> 2-2A		-215.073655	.68	5469	1828.508	4.93E-05	-3.87E-02	-3.77E-02	-6.79E-03	5.44E-02
3 0-2A -> 3-4A		-215.009982	2.41	19443	514.316	2.31E-05	1.40E-02	1.37E-02	2.46E-03	1.97E-02
4 0-2A -> 4-2A		-215.006709	2.50	20162	495.993	4.38E-02	6.07E-01	5.80E-01	1.01E-01	8.46E-01
5 0-2A -> 5-4A		-215.003595	2.58	20845	479.732	4.81E-05	1.97E-02	-1.87E-02	-4.55E-03	2.75E-02
6 0-2A -> 6-2A		-214.997922	2.74	22090	452.692	2.28E-02	-3.89E-01	4.24E-01	-9.41E-02	5.83E-01
7 0-2A -> 7-2A		-214.991444	2.92	23512	425.318	1.13E-03	-9.02E-02	-8.71E-02	-1.48E-02	1.26E-01
8 0-2A -> 8-2A		-214.987087	3.03	24468	408.697	1.20E-03	-9.16E-02	-8.68E-02	-1.48E-02	1.27E-01
9 0-2A -> 9-2A		-214.986629	3.05	24569	407.022	1.94E-04	3.45E-02	-3.23E-02	-1.92E-02	5.10E-02
10 0-2A -> 10-2A		-214.985539	3.08	24808	403.099	2.83E-04	4.29E-02	4.29E-02	8.04E-03	6.13E-02
11 0-2A -> 11-2A		-214.984193	3.11	25104	398.354	8.30E-08	-1.03E-03	-8.00E-05	1.00E-04	9.53E-07
12 0-2A -> 12-2A		-214.982767	3.15	25417	393.448	1.15E-03	8.42E-02	8.75E-02	1.31E-02	1.22E-01
13 0-2A -> 13-4A		-214.982561	3.16	25462	392.750	8.18E-04	7.03E-02	-6.94E-02	2.85E-02	1.02E-01
14 0-2A -> 14-2A		-214.979205	3.25	26198	381.708	1.27E-02	2.41E-01	-2.79E-01	1.56E-01	4.00E-01
15 0-2A -> 15-4A		-214.976502	3.32	26791	373.257	1.81E-05	-6.83E-03	-1.32E-02	-1.30E-03	1.48E-02
16 0-2A -> 16-2A		-214.975494	3.35	27013	370.200	2.56E-02	3.84E-01	-4.06E-01	2.29E-02	5.59E-01
17 0-2A -> 17-2A		-214.961064	3.74	30180	331.352	5.49E-04	2.06E-03	1.06E-02	-7.66E-02	7.73E-02
18 0-2A -> 18-2A		-214.957944	3.83	30864	324.000	4.01E-03	-1.46E-01	1.45E-01	1.67E-02	2.06E-01
19 0-2A -> 19-2A		-214.956843	3.86	31106	321.484	8.10E-03	-2.09E-01	-2.01E-01	-3.70E-02	2.92E-01
20 0-2A -> 20-4A		-214.955809	3.88	31333	319.156	5.78E-03	1.54E-01	-1.77E-01	7.43E-02	2.46E-01
21 0-2A -> 21-2A		-214.951256	4.01	32332	309.291	3.31E-04	-4.34E-02	-3.84E-02	-1.84E-03	5.80E-02
22 0-2A -> 22-2A		-214.948370	4.09	32966	303.349	2.21E-06	-3.42E-03	2.49E-03	2.03E-03	4.47E-03
23 0-2A -> 23-4A		-214.944045	4.20	33915	294.859	6.58E-04	-6.03E-02	4.71E-02	-2.28E-02	7.99E-02
24 0-2A -> 24-4A		-214.944012	4.21	33922	294.795	1.38E-03	-7.85E-02	-8.44E-02	-1.15E-02	1.15E-01
25 0-2A -> 25-2A		-214.940285	4.31	34740	287.854	4.90E-02	-4.50E-01	4.95E-01	-1.28E-01	6.81E-01
26 0-2A -> 26-2A		-214.939822	4.32	34842	287.014	6.43E-05	-2.19E-02	-1.03E-02	-4.36E-03	2.46E-02
27 0-2A -> 27-2A		-214.935965	4.42	35688	280.207	2.28E-03	-1.07E-01	-9.56E-02	-1.74E-02	1.45E-01
28 0-2A -> 28-2A		-214.935882	4.43	35706	280.064	1.35E-02	-2.35E-01	2.59E-01	-4.66E-02	3.53E-01
29 0-2A -> 29-4A		-214.932758	4.51	36392	274.787	2.81E-05	-1.13E-02	1.07E-02	3.09E-03	1.58E-02
30 0-2A -> 30-2A		-214.930128	4.58	36969	270.497	7.12E-03	1.81E-01	1.72E-01	2.98E-02	2.51E-01
31 0-2A -> 31-4A		-214.926659	4.68	37731	265.039	1.52E-04	2.64E-02	-2.50E-02	3.29E-04	3.64E-02
32 0-2A -> 32-2A		-214.925226	4.72	38045	262.848	5.12E-03	1.52E-01	1.43E-01	2.53E-02	2.10E-01
33 0-2A -> 33-2A		-214.921694	4.81	38820	257.599	2.80E-04	-3.09E-02	3.44E-02	-1.51E-02	4.86E-02
34 0-2A -> 34-4A		-214.921204	4.83	38928	256.887	2.46E-04	3.37E-02	3.01E-02	5.83E-03	4.56E-02
35 0-2A -> 35-2A		-214.920641	4.84	39051	256.075	4.21E-04	2.86E-02	-2.17E-02	-4.75E-02	5.95E-02
36 0-2A -> 36-2A		-214.919217	4.88	39364	254.042	3.87E-02	-3.65E-01	4.08E-01	-1.55E-01	5.69E-01
37 0-2A -> 37-2A		-214.917699	4.92	39697	251.910	4.74E-03	1.01E-01	-1.25E-01	1.15E-01	1.98E-01
38 0-2A -> 38-2A		-214.915089	4.99	40270	248.327	3.79E-03	-6.81E-02	9.42E-02	-1.32E-01	1.76E-01
39 0-2A -> 39-4A		-214.914777	5.00	40339	247.904	1.42E-02	-9.62E-03	-5.77E-02	3.35E-01	3.40E-01
40 0-2A -> 40-2A		-214.914645	5.00	40368	247.726	7.80E-03	-1.27E-01	9.08E-02	1.97E-01	2.52E-01
41 0-2A -> 41-4A		-214.913615	5.03	40593	246.348	3.47E-04	-4.17E-02	-3.21E-02	-6.62E-03	5.31E-02
42 0-2A -> 42-4A		-214.912771	5.06	40779	245.228	2.95E-04	-2.56E-02	-4.13E-02	-4.00E-03	4.88E-02
43 0-2A -> 43-2A		-214.910092	5.13	41367	241.743	3.02E-04	3.49E-02	3.38E-02	6.76E-03	4.90E-02
44 0-2A -> 44-4A		-214.908383	5.18	41742	239.570	3.36E-03	-1.08E-02	-4.96E-03	-1.62E-01	1.62E-01
45 0-2A -> 45-2A		-214.908335	5.18	41752	239.510	1.82E-02	2.71E-01	2.62E-01	3.97E-02	3.79E-01
46 0-2A -> 46-2A		-214.906804	5.22	42088	237.598	4.32E-04	3.78E-02	4.33E-02	8.25E-03	5.81E-02
47 0-2A -> 47-2A		-214.905319	5.26	42414	235.772	5.91E-02	-4.84E-01	-4.66E-01	-8.20E-02	6.77E-01
48 0-2A -> 48-2A		-214.902357	5.34	43064	232.212	8.38E-04	6.88E-02	4.05E-02	4.53E-03	8.00E-02
49 0-2A -> 49-4A		-214.902159	5.34	43108	231.979	7.59E-03	1.70E-01	1.67E-01	2.96E-02	2.40E-01
50 0-2A -> 50-2A		-214.901293	5.37	43298	230.961	5.22E-02	-1.46E-01	2.45E-02	6.12E-01	6.30E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.53Osc. strength : 2.90E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84b	-7.9008	91b	-3.1824	7.32
87b	-7.2485	91b	-3.1824	2.46
90b	-6.2050	91b	-3.1824	87.89

2 ∆E (eV): 0.68Osc. strength : 4.93E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86b	-7.7589	91b	-3.1824	8.78
89b	-6.3991	91b	-3.1824	88.25

3 ∆E (eV): 2.41Osc. strength : 2.31E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	92a	-1.6024	2.11
84a	-8.0505	93a	-1.2027	2.2
91a	-6.4189	92a	-1.6024	21.25
91a	-6.4189	93a	-1.2027	11.71
84b	-7.9008	92b	-1.5205	1.01
84b	-7.9008	93b	-1.0468	2.89
87b	-7.2485	93b	-1.0468	1.25
90b	-6.2050	92b	-1.5205	20.9
90b	-6.2050	93b	-1.0468	30.8

4 ∆E (eV): 2.50Osc. strength : 4.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88b	-6.9485	91b	-3.1824	97.14

5 ∆E (eV): 2.58Osc. strength : 4.81E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	92a	-1.6024	2.81
85a	-7.9054	93a	-1.2027	2.22
90a	-6.6310	92a	-1.6024	19.12
90a	-6.6310	93a	-1.2027	13.81
91a	-6.4189	94a	-0.5747	1.17
86b	-7.7589	92b	-1.5205	1.52
86b	-7.7589	93b	-1.0468	3.17
89b	-6.3991	92b	-1.5205	18.23
89b	-6.3991	93b	-1.0468	32.41
90b	-6.2050	94b	-0.1399	1.4

6 ∆E (eV): 2.74Osc. strength : 2.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84b	-7.9008	91b	-3.1824	1.1
87b	-7.2485	91b	-3.1824	92.15
90b	-6.2050	91b	-3.1824	3.92

7 ∆E (eV): 2.92Osc. strength : 1.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4189	92a	-1.6024	3.26
91a	-6.4189	93a	-1.2027	1.71
85b	-7.8069	91b	-3.1824	1.43
86b	-7.7589	91b	-3.1824	79
89b	-6.3991	91b	-3.1824	10.12
90b	-6.2050	92b	-1.5205	1.11
90b	-6.2050	93b	-1.0468	1.48

8 ∆E (eV): 3.03Osc. strength : 1.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.8438	92a	-1.6024	1.06
82a	-8.8438	93a	-1.2027	1.01
87a	-7.3253	93a	-1.2027	1.38
89a	-6.8459	92a	-1.6024	21.72
89a	-6.8459	93a	-1.2027	8.9
91a	-6.4189	92a	-1.6024	18.01
85b	-7.8069	91b	-3.1824	32.95
87b	-7.2485	92b	-1.5205	1.84
90b	-6.2050	93b	-1.0468	6.71

9 ∆E (eV): 3.05Osc. strength : 1.94E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.6310	92a	-1.6024	1.49
91a	-6.4189	94a	-0.5747	3.12
84b	-7.9008	91b	-3.1824	76.36
87b	-7.2485	91b	-3.1824	3.19
89b	-6.3991	92b	-1.5205	1.47
89b	-6.3991	93b	-1.0468	1.46
90b	-6.2050	91b	-3.1824	6.51
90b	-6.2050	94b	-0.1399	2.1

10 ∆E (eV): 3.08Osc. strength : 2.83E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	92a	-1.6024	1.64
87a	-7.3253	92a	-1.6024	1.04
89a	-6.8459	92a	-1.6024	14.72
89a	-6.8459	93a	-1.2027	8.54
90a	-6.6310	94a	-0.5747	2.57
91a	-6.4189	92a	-1.6024	9.2
91a	-6.4189	93a	-1.2027	14.69
85b	-7.8069	91b	-3.1824	3.76
86b	-7.7589	91b	-3.1824	4.77
90b	-6.2050	92b	-1.5205	27.32

11 ∆E (eV): 3.11Osc. strength : 8.30E-08

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4189	92a	-1.6024	15.13
85b	-7.8069	91b	-3.1824	47.25
86b	-7.7589	91b	-3.1824	4.76
87b	-7.2485	92b	-1.5205	5.53
90b	-6.2050	92b	-1.5205	2.24
90b	-6.2050	93b	-1.0468	18.05

12 ∆E (eV): 3.15Osc. strength : 1.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.8438	92a	-1.6024	1.43
87a	-7.3253	92a	-1.6024	7.27
89a	-6.8459	92a	-1.6024	14.14
89a	-6.8459	93a	-1.2027	17.92
90a	-6.6310	94a	-0.5747	1.42
91a	-6.4189	92a	-1.6024	2.28
91a	-6.4189	93a	-1.2027	18.69
85b	-7.8069	91b	-3.1824	9.67
87b	-7.2485	92b	-1.5205	4.52
90b	-6.2050	92b	-1.5205	11.44

13 ∆E (eV): 3.16Osc. strength : 8.18E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	94a	-0.5747	7.8
87a	-7.3253	94a	-0.5747	1.36
89a	-6.8459	94a	-0.5747	1.58
91a	-6.4189	94a	-0.5747	42.6
84b	-7.9008	91b	-3.1824	7.62
84b	-7.9008	94b	-0.1399	2.93
89b	-6.3991	92b	-1.5205	1.33
89b	-6.3991	93b	-1.0468	1.66
90b	-6.2050	94b	-0.1399	23.78
90b	-6.2050	96b	0.0704	2.89

14 ∆E (eV): 3.25Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	92a	-1.6024	2.09
85a	-7.9054	93a	-1.2027	1.6
90a	-6.6310	92a	-1.6024	26.82
90a	-6.6310	93a	-1.2027	15.48
91a	-6.4189	94a	-0.5747	1.4
83b	-7.9749	91b	-3.1824	6.33
84b	-7.9008	91b	-3.1824	2.71
84b	-7.9008	94b	-0.1399	1.2
89b	-6.3991	92b	-1.5205	11.1
89b	-6.3991	93b	-1.0468	14.88

15 ∆E (eV): 3.32Osc. strength : 1.81E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	94a	-0.5747	8.48
90a	-6.6310	94a	-0.5747	41.78
91a	-6.4189	93a	-1.2027	1.83
86b	-7.7589	94b	-0.1399	4.38
89b	-6.3991	94b	-0.1399	31.92
89b	-6.3991	96b	0.0704	4.08

16 ∆E (eV): 3.35Osc. strength : 2.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.6310	93a	-1.2027	1.39
91a	-6.4189	94a	-0.5747	1.03
82b	-8.5888	91b	-3.1824	1.24
83b	-7.9749	91b	-3.1824	84.85
84b	-7.9008	91b	-3.1824	1.81
89b	-6.3991	93b	-1.0468	1.74

17 ∆E (eV): 3.74Osc. strength : 5.49E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.8459	94a	-0.5747	4.63
91a	-6.4189	94a	-0.5747	1.76
82b	-8.5888	91b	-3.1824	85.76
83b	-7.9749	91b	-3.1824	2.06
89b	-6.3991	92b	-1.5205	1.14

18 ∆E (eV): 3.83Osc. strength : 4.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	94a	-0.5747	2.45
90a	-6.6310	92a	-1.6024	1.6
90a	-6.6310	93a	-1.2027	4.74
91a	-6.4189	94a	-0.5747	24.99
82b	-8.5888	91b	-3.1824	4.35
84b	-7.9008	91b	-3.1824	1.28
84b	-7.9008	94b	-0.1399	2.03
89b	-6.3991	92b	-1.5205	22.42
90b	-6.2050	94b	-0.1399	28.04
90b	-6.2050	96b	0.0704	3.11

19 ∆E (eV): 3.86Osc. strength : 8.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3253	92a	-1.6024	1.68
90a	-6.6310	94a	-0.5747	5.65
91a	-6.4189	92a	-1.6024	12.27
91a	-6.4189	93a	-1.2027	13.43
81b	-9.4356	91b	-3.1824	1.93
85b	-7.8069	91b	-3.1824	1.12
87b	-7.2485	92b	-1.5205	3.76
87b	-7.2485	93b	-1.0468	1.13
89b	-6.3991	94b	-0.1399	7.02
90b	-6.2050	92b	-1.5205	29.76

20 ∆E (eV): 3.88Osc. strength : 5.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.6310	92a	-1.6024	13.39
90a	-6.6310	93a	-1.2027	4.32
91a	-6.4189	94a	-0.5747	5.8
86b	-7.7589	93b	-1.0468	1.29
89b	-6.3991	92b	-1.5205	30.57
89b	-6.3991	93b	-1.0468	30.55
90b	-6.2050	94b	-0.1399	6.89

21 ∆E (eV): 4.01Osc. strength : 3.31E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	94a	-0.5747	3.28
90a	-6.6310	94a	-0.5747	28.76
91a	-6.4189	93a	-1.2027	6.78
81b	-9.4356	91b	-3.1824	1.14
86b	-7.7589	94b	-0.1399	3.16
87b	-7.2485	92b	-1.5205	1.74
89b	-6.3991	94b	-0.1399	34.65
89b	-6.3991	96b	0.0704	3.88
90b	-6.2050	92b	-1.5205	1.38
90b	-6.2050	93b	-1.0468	10.37

22 ∆E (eV): 4.09Osc. strength : 2.21E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-10.2146	94a	-0.5747	1.24
82a	-8.8438	94a	-0.5747	1.91
88a	-7.1443	92a	-1.6024	13.82
88a	-7.1443	93a	-1.2027	6.78
89a	-6.8459	94a	-0.5747	50.69
90a	-6.6310	92a	-1.6024	2.34
90a	-6.6310	93a	-1.2027	3.33
80b	-9.6469	91b	-3.1824	1.01
82b	-8.5888	91b	-3.1824	2.8
88b	-6.9485	92b	-1.5205	5.79

23 ∆E (eV): 4.20Osc. strength : 6.58E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1443	92a	-1.6024	19.54
88a	-7.1443	93a	-1.2027	8.23
89a	-6.8459	94a	-0.5747	14.92
90a	-6.6310	92a	-1.6024	4.21
90a	-6.6310	93a	-1.2027	6.77
80b	-9.6469	91b	-3.1824	1.2
82b	-8.5888	91b	-3.1824	2.24
88b	-6.9485	92b	-1.5205	17.83
88b	-6.9485	93b	-1.0468	15.68
89b	-6.3991	92b	-1.5205	1.08

24 ∆E (eV): 4.21Osc. strength : 1.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	92a	-1.6024	1.51
84a	-8.0505	93a	-1.2027	2.05
87a	-7.3253	92a	-1.6024	12.48
87a	-7.3253	93a	-1.2027	1.08
89a	-6.8459	92a	-1.6024	15.05
89a	-6.8459	93a	-1.2027	21.38
91a	-6.4189	92a	-1.6024	9.05
91a	-6.4189	93a	-1.2027	16
84b	-7.9008	92b	-1.5205	1.25
87b	-7.2485	92b	-1.5205	14.69

25 ∆E (eV): 4.31Osc. strength : 4.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	93a	-1.2027	1.22
89a	-6.8459	94a	-0.5747	12.3
90a	-6.6310	92a	-1.6024	22.92
90a	-6.6310	93a	-1.2027	38.39
82b	-8.5888	91b	-3.1824	1.59
88b	-6.9485	92b	-1.5205	2.08
89b	-6.3991	92b	-1.5205	7.72
89b	-6.3991	93b	-1.0468	7.3

26 ∆E (eV): 4.32Osc. strength : 6.43E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3253	92a	-1.6024	3.77
89a	-6.8459	92a	-1.6024	12.13
89a	-6.8459	93a	-1.2027	9.12
81b	-9.4356	91b	-3.1824	54.93
87b	-7.2485	92b	-1.5205	10.72

27 ∆E (eV): 4.42Osc. strength : 2.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.5035	93a	-1.2027	1.18
87a	-7.3253	92a	-1.6024	22.37
89a	-6.8459	92a	-1.6024	9.69
89a	-6.8459	93a	-1.2027	21.74
91a	-6.4189	93a	-1.2027	6.97
81b	-9.4356	91b	-3.1824	30.78
87b	-7.2485	92b	-1.5205	1.6

28 ∆E (eV): 4.43Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1443	92a	-1.6024	35.93
88a	-7.1443	93a	-1.2027	10.13
88b	-6.9485	92b	-1.5205	35.8
88b	-6.9485	93b	-1.0468	13.82

29 ∆E (eV): 4.51Osc. strength : 2.81E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-9.5449	92a	-1.6024	1.47
85a	-7.9054	92a	-1.6024	3.27
86a	-7.8643	92a	-1.6024	37.61
80b	-9.6469	91b	-3.1824	4.78
81b	-9.4356	92b	-1.5205	1.7
85b	-7.8069	92b	-1.5205	44.81
86b	-7.7589	92b	-1.5205	1.18

30 ∆E (eV): 4.58Osc. strength : 7.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3253	92a	-1.6024	27.33
87a	-7.3253	93a	-1.2027	45.94
89a	-6.8459	92a	-1.6024	1.76
91a	-6.4189	92a	-1.6024	2.48
81b	-9.4356	91b	-3.1824	2.36
84b	-7.9008	92b	-1.5205	1.1
87b	-7.2485	92b	-1.5205	9.53
87b	-7.2485	93b	-1.0468	2.71

31 ∆E (eV): 4.68Osc. strength : 1.52E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	94a	-0.5747	1.13
85a	-7.9054	92a	-1.6024	37.98
85a	-7.9054	93a	-1.2027	16.79
86a	-7.8643	92a	-1.6024	4.12
86a	-7.8643	93a	-1.2027	2.1
87a	-7.3253	94a	-0.5747	1.01
90a	-6.6310	92a	-1.6024	3.54
90a	-6.6310	93a	-1.2027	4.39
86b	-7.7589	92b	-1.5205	9.99
86b	-7.7589	93b	-1.0468	11.25

32 ∆E (eV): 4.72Osc. strength : 5.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3253	92a	-1.6024	7.28
87a	-7.3253	93a	-1.2027	3.91
83b	-7.9749	92b	-1.5205	1.34
87b	-7.2485	92b	-1.5205	21.34
87b	-7.2485	93b	-1.0468	57.9
90b	-6.2050	93b	-1.0468	1.07

33 ∆E (eV): 4.81Osc. strength : 2.80E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1443	92a	-1.6024	2.06
85b	-7.8069	92b	-1.5205	1
88b	-6.9485	92b	-1.5205	36.33
88b	-6.9485	93b	-1.0468	56.93

34 ∆E (eV): 4.83Osc. strength : 2.46E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	92a	-1.6024	39.98
84a	-8.0505	93a	-1.2027	20.32
85a	-7.9054	94a	-0.5747	2.16
91a	-6.4189	92a	-1.6024	2.63
91a	-6.4189	93a	-1.2027	3.01
84b	-7.9008	92b	-1.5205	9.04
84b	-7.9008	93b	-1.0468	11.62
87b	-7.2485	92b	-1.5205	1.43
90b	-6.2050	93b	-1.0468	1.84

35 ∆E (eV): 4.84Osc. strength : 4.21E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.8643	92a	-1.6024	1.77
86a	-7.8643	93a	-1.2027	3.54
88a	-7.1443	92a	-1.6024	1.2
89a	-6.8459	94a	-0.5747	1.56
80b	-9.6469	91b	-3.1824	60.69
81b	-9.4356	92b	-1.5205	2.23
85b	-7.8069	92b	-1.5205	11.92
85b	-7.8069	93b	-1.0468	7.88
86b	-7.7589	92b	-1.5205	1.9
88b	-6.9485	93b	-1.0468	2

36 ∆E (eV): 4.88Osc. strength : 3.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-9.5449	93a	-1.2027	1.05
85a	-7.9054	92a	-1.6024	3.16
86a	-7.8643	92a	-1.6024	27.97
86a	-7.8643	93a	-1.2027	1.27
80b	-9.6469	91b	-3.1824	23.05
81b	-9.4356	92b	-1.5205	2.11
85b	-7.8069	92b	-1.5205	13.92
85b	-7.8069	93b	-1.0468	20.96

37 ∆E (eV): 4.92Osc. strength : 4.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-9.5449	92a	-1.6024	3.44
85a	-7.9054	93a	-1.2027	3.93
86a	-7.8643	92a	-1.6024	8.35
86a	-7.8643	93a	-1.2027	40.08
88a	-7.1443	92a	-1.6024	5.8
88a	-7.1443	93a	-1.2027	10.26
85b	-7.8069	92b	-1.5205	10.97
85b	-7.8069	93b	-1.0468	9.89
86b	-7.7589	93b	-1.0468	1.07
88b	-6.9485	93b	-1.0468	1.14

38 ∆E (eV): 4.99Osc. strength : 3.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	92a	-1.6024	5.92
85a	-7.9054	93a	-1.2027	4.77
86a	-7.8643	92a	-1.6024	2.72
86a	-7.8643	93a	-1.2027	1.89
88a	-7.1443	92a	-1.6024	11.83
88a	-7.1443	93a	-1.2027	36.48
86b	-7.7589	92b	-1.5205	17.8
86b	-7.7589	93b	-1.0468	11.05
90b	-6.2050	96b	0.0704	1.97

39 ∆E (eV): 5.00Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	95a	0.0603	1.22
85a	-7.9054	92a	-1.6024	4.76
86a	-7.8643	93a	-1.2027	3.99
88a	-7.1443	92a	-1.6024	3.89
88a	-7.1443	93a	-1.2027	13.66
91a	-6.4189	95a	0.0603	8.09
84b	-7.9008	96b	0.0704	1.03
85b	-7.8069	92b	-1.5205	1.66
85b	-7.8069	93b	-1.0468	1.25
86b	-7.7589	92b	-1.5205	2.86

Warning: Σc²_i < 50 %

40 ∆E (eV): 5.00Osc. strength : 7.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	92a	-1.6024	6.93
85a	-7.9054	93a	-1.2027	1.13
86a	-7.8643	93a	-1.2027	3.52
88a	-7.1443	92a	-1.6024	3.41
88a	-7.1443	93a	-1.2027	11.77
91a	-6.4189	95a	0.0603	4.02
84b	-7.9008	96b	0.0704	1.16
85b	-7.8069	92b	-1.5205	2.84
85b	-7.8069	93b	-1.0468	1.67
86b	-7.7589	92b	-1.5205	17.74

41 ∆E (eV): 5.03Osc. strength : 3.47E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.8438	92a	-1.6024	1.83
83a	-8.5035	92a	-1.6024	7.81
83a	-8.5035	93a	-1.2027	2.72
88a	-7.1443	94a	-0.5747	18.24
83b	-7.9749	92b	-1.5205	21.41
83b	-7.9749	93b	-1.0468	15.81
84b	-7.9008	93b	-1.0468	1.14
87b	-7.2485	93b	-1.0468	2.42
88b	-6.9485	94b	-0.1399	4.14
88b	-6.9485	96b	0.0704	1.28

42 ∆E (eV): 5.06Osc. strength : 2.95E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.5035	92a	-1.6024	1.52
88a	-7.1443	94a	-0.5747	4.37
83b	-7.9749	92b	-1.5205	3.45
83b	-7.9749	93b	-1.0468	2.58
84b	-7.9008	93b	-1.0468	1.09
84b	-7.9008	95b	0.0624	1.39
87b	-7.2485	93b	-1.0468	1.38
89b	-6.3991	96b	0.0704	2.59
90b	-6.2050	95b	0.0624	69.32
90b	-6.2050	96b	0.0704	4.62

43 ∆E (eV): 5.13Osc. strength : 3.02E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	92a	-1.6024	17.7
84a	-8.0505	93a	-1.2027	5.81
83b	-7.9749	92b	-1.5205	2.96
83b	-7.9749	93b	-1.0468	1.61
84b	-7.9008	92b	-1.5205	36.35
84b	-7.9008	93b	-1.0468	24.33
87b	-7.2485	92b	-1.5205	1.61
90b	-6.2050	93b	-1.0468	1.72
90b	-6.2050	95b	0.0624	1.69

44 ∆E (eV): 5.18Osc. strength : 3.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	96a	0.0760	1.54
90a	-6.6310	96a	0.0760	6.29
91a	-6.4189	95a	0.0603	7.12
86b	-7.7589	95b	0.0624	3.14
89b	-6.3991	95b	0.0624	67.05
89b	-6.3991	96b	0.0704	4.76
90b	-6.2050	96b	0.0704	4.07

45 ∆E (eV): 5.18Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.8438	92a	-1.6024	1.73
82a	-8.8438	93a	-1.2027	1.24
83a	-8.5035	92a	-1.6024	9.61
83a	-8.5035	93a	-1.2027	2.75
86a	-7.8643	94a	-0.5747	3.51
87a	-7.3253	92a	-1.6024	2.35
87a	-7.3253	93a	-1.2027	13.74
88a	-7.1443	94a	-0.5747	19.73
82b	-8.5888	93b	-1.0468	2.08
83b	-7.9749	92b	-1.5205	13.56

46 ∆E (eV): 5.22Osc. strength : 4.32E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4189	96a	0.0760	2.7
86b	-7.7589	96b	0.0704	2.08
89b	-6.3991	94b	-0.1399	9.67
89b	-6.3991	95b	0.0624	5.24
89b	-6.3991	96b	0.0704	70.75
90b	-6.2050	95b	0.0624	3.85

47 ∆E (eV): 5.26Osc. strength : 5.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.5035	92a	-1.6024	1.34
87a	-7.3253	92a	-1.6024	3.99
87a	-7.3253	93a	-1.2027	18.07
88a	-7.1443	94a	-0.5747	25.42
79b	-10.1725	91b	-3.1824	1.24
82b	-8.5888	92b	-1.5205	1.62
82b	-8.5888	93b	-1.0468	4.05
83b	-7.9749	92b	-1.5205	8.52
87b	-7.2485	92b	-1.5205	8.02
87b	-7.2485	93b	-1.0468	17.74

48 ∆E (eV): 5.34Osc. strength : 8.38E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.0505	96a	0.0760	1.88
91a	-6.4189	96a	0.0760	86.64
89b	-6.3991	96b	0.0704	3.39

49 ∆E (eV): 5.34Osc. strength : 7.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.8438	92a	-1.6024	4.11
82a	-8.8438	93a	-1.2027	5.38
83a	-8.5035	92a	-1.6024	15.1
86a	-7.8643	94a	-0.5747	4.18
87a	-7.3253	93a	-1.2027	1.16
88a	-7.1443	94a	-0.5747	15.31
91a	-6.4189	96a	0.0760	2.83
80b	-9.6469	92b	-1.5205	2.74
82b	-8.5888	92b	-1.5205	19.9
82b	-8.5888	93b	-1.0468	8.9

50 ∆E (eV): 5.37Osc. strength : 5.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.9054	96a	0.0760	1.94
87a	-7.3253	94a	-0.5747	7.73
90a	-6.6310	96a	0.0760	16.79
91a	-6.4189	94a	-0.5747	1.98
91a	-6.4189	95a	0.0603	57.49
89b	-6.3991	95b	0.0624	2.74
90b	-6.2050	96b	0.0704	6.31

Final results


Total Energy	-5853.04728146	Eh
Final Single Point Energy	-5853.02789892	Eh
CPCM Dielectric	-0.0397386	Eh
Nuclear Repulsion	2217.95345173	Eh
<S^2>	0.755	(expected value: 0.75)

Report data

This HTML file

Title:	EQ1-Br_Orca_TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485758
Program:	Orca 6.1.0 - RELEASE
Author:	Novotny, Jan
Formula:	C9H13Br2N2O2Ru
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO