AX2_Orca_TDDFT

JOB |

Atomic coordinates [Å]

85
AX2_Orca_TDDFT
Ru	0.241655	2.562450	1.588193
P	-2.112855	2.250222	2.004153
O	-0.381045	3.211658	-0.264200
O	2.155505	3.141072	1.139155
P	1.267815	1.730198	3.592849
C	0.371974	3.666148	-1.175967
C	2.537370	3.655820	0.046656
C	1.743033	3.900249	-1.073654
C	-0.322536	3.961037	-2.470218
C	3.987973	4.027298	0.008180
H	2.234490	4.318888	-1.940112
H	0.324790	4.474873	-3.177025
H	-1.211957	4.562050	-2.277075
H	-0.657033	3.020411	-2.913445
H	4.307945	4.334496	-0.984796
H	4.586486	3.181338	0.348211
H	4.160174	4.848145	0.707865
H	-1.143228	-2.604384	3.583970
C	-0.446667	-1.971050	4.120105
C	0.117386	-2.403552	5.307633
H	-0.136614	-3.377149	5.709227
C	1.018186	-1.587740	5.977647
H	1.470939	-1.920868	6.903684
C	1.348896	-0.348103	5.461660
H	2.063311	0.270631	5.990242
C	0.771361	0.104223	4.274619
C	-0.121025	-0.723741	3.606245
H	-0.553580	-0.405688	2.667784
H	0.996304	5.423846	7.913815
C	1.042869	4.709808	7.100305
C	1.828511	4.973128	5.987213
H	2.394488	5.894624	5.925614
C	1.885202	4.064546	4.946780
H	2.489495	4.284774	4.075751
C	1.173258	2.866988	5.013580
C	0.383065	2.615118	6.127301
H	-0.186852	1.699638	6.196156
C	0.316200	3.533685	7.164350
H	-0.306107	3.322400	8.025465
H	5.267146	-0.007624	1.286819
C	4.907055	0.489967	2.179492
C	3.563463	0.804182	2.289677
H	2.884886	0.552207	1.486234
C	3.076980	1.444759	3.426330
C	3.966107	1.753674	4.451898
H	3.619201	2.245164	5.350808
C	5.312604	1.441271	4.337925
H	5.988141	1.693484	5.146460
C	5.788225	0.810385	3.201140
H	6.840218	0.566907	3.112027
C	-3.234029	3.417535	1.127242
C	-4.584691	3.076555	1.046694
H	-4.936260	2.140467	1.461894
C	-5.493541	3.921470	0.434870
H	-6.537552	3.637451	0.383046
C	-5.066222	5.122140	-0.112077
H	-5.774972	5.782792	-0.596986
C	-3.729078	5.470386	-0.032728
H	-3.385873	6.408651	-0.452227
C	-2.816890	4.626853	0.585301
H	-1.780400	4.915649	0.654353
H	-3.298199	4.486160	3.429579
C	-3.215460	3.670270	4.134941
C	-3.646072	3.853909	5.437783
H	-4.055444	4.812245	5.733717
C	-3.564921	2.817957	6.354059
H	-3.916591	2.958183	7.369047
C	-3.026400	1.603387	5.964083
H	-2.950864	0.787069	6.672702
C	-2.574989	1.424509	4.666658
H	-2.135349	0.475332	4.395254
C	-2.684162	2.447901	3.728336
H	-3.867795	0.024125	3.154891
C	-3.623886	-0.187427	2.123244
C	-2.813549	0.674430	1.393425
C	-2.564461	0.392717	0.050191
H	-1.945948	1.064553	-0.531405
C	-3.103730	-0.733442	-0.543247
H	-2.902842	-0.937539	-1.588018
C	-3.893620	-1.600717	0.197369
H	-4.310675	-2.486892	-0.265751
C	-4.153393	-1.323811	1.528260
H	-4.781480	-1.986803	2.111029
Cl	-0.097792	4.668857	2.533418
Cl	0.605769	0.498288	0.539443

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	Cl84	2.333586
Ru1	O4	2.049210
Ru1	P5	2.400894
Ru1	Cl85	2.343762
Ru1	P2	2.411271
Ru1	O3	2.059268
P2	C75	1.829503
P2	C72	1.827095
P2	C51	1.840821
O3	C6	1.266854
O4	C7	1.266626
P5	C26	1.831685
P5	C44	1.839098
P5	C35	1.822007
C6	C8	1.394659
C6	C9	1.498129
C7	C10	1.497907
C7	C8	1.394923
C8	H11	1.080527
C9	H13	1.090684
C9	H14	1.092298
C9	H12	1.087490
C10	H15	1.087545
C10	H16	1.090636
C10	H17	1.092246
H18	C19	1.083397
C19	C27	1.387759
C19	C20	1.383993
C20	H21	1.083367
C20	C22	1.387771
C22	H23	1.083284
C22	C24	1.382864
C24	C26	1.395425
C24	H25	1.082876
C26	C27	1.388741
C27	H28	1.081189
H29	C30	1.083428
C30	C38	1.383985
C30	C31	1.387640
C31	H32	1.083180
C31	C33	1.382475
C33	C35	1.394802
C33	H34	1.082757
C35	C36	1.388603
C36	H37	1.080579
C36	C38	1.386978
C38	H39	1.083248
H40	C41	1.083572
C41	C42	1.384237
C41	C49	1.386684
C42	H43	1.081424
C42	C44	1.392474
C44	C45	1.392036
C45	H46	1.081640
C45	C47	1.386953
C47	H48	1.083370
C47	C49	1.384382
C49	H50	1.083472
C51	C60	1.389300
C51	C52	1.395365
C52	C54	1.383553
C52	H53	1.082706
C54	C56	1.386853
C54	H55	1.083195
C56	C58	1.384025
C56	H57	1.083478
C58	C60	1.387658
C58	H59	1.083564
C60	H61	1.078185
H62	C63	1.081692
C63	C64	1.384394
C63	C72	1.393482
C64	C66	1.385404
C64	H65	1.083314
C66	H67	1.083299
C66	C68	1.384654
C68	C70	1.385309
C68	H69	1.083615
C70	H71	1.080685
C70	C72	1.392730
H73	C74	1.080991
C74	C82	1.387715
C74	C75	1.389993
C75	C76	1.394878
C76	H77	1.082671
C76	C78	1.382467
C78	H79	1.083309
C78	C80	1.387301
C80	C82	1.383991
C80	H81	1.083384
C82	H83	1.083361

Solvation input


CPCM Dielectric	-0.02713772296719Eh
Parameters:
Epsilon	4.8030
Refrac	1.4459
Epsilon function type	CPCM
Radii (Å):
Ru	2.4000
P	2.1600
O	1.8240
C	2.0400
H	1.3200
Cl	2.1000

Total SCF energy

	Value	Units
Total Energy	-3431.36431544489551	Eh
Nuclear Repulsion	8028.39735400029713	Eh
Electronic Energy	-11459.73448304803787	Eh
One Electron Energy	-20745.08710893089665	Eh
Two Electron Energy	9285.35262588285877	Eh
Potential Energy	-6791.30323600453630	Eh
Kinetic Energy	3359.93892055964079	Eh
Virial Ratio	2.02125794443708

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-34.938078152	34.225578385	-0.712499767
y	-28.666930764	28.213388850	-0.453541914
z	63.192435957	-62.017750463	1.174685494
μ [Debye]			3.677483848

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	-126.102103	0.00	0	0.0000
1 0-2A -> 1-2A		-126.087954	.38	3105	3220.441	2.33E-04	1.14E-01	4.22E-02	9.89E-02	1.57E-01
2 0-2A -> 2-2A		-126.073959	.77	6177	1619.006	3.98E-04	2.76E-02	-1.28E-01	-6.34E-02	1.45E-01
3 0-2A -> 3-2A		-126.015620	2.35	18981	526.860	2.69E-02	2.94E-01	2.85E-01	-5.46E-01	6.83E-01
4 0-2A -> 4-4A		-126.014574	2.38	19210	520.563	1.88E-04	2.91E-02	2.23E-02	-4.33E-02	5.68E-02
5 0-2A -> 5-2A		-126.008946	2.53	20445	489.111	2.13E-03	1.03E-01	1.14E-01	-1.02E-01	1.85E-01
6 0-2A -> 6-2A		-126.000253	2.77	22353	447.364	1.48E-02	-4.57E-02	-3.68E-01	-2.84E-01	4.67E-01
7 0-2A -> 7-4A		-125.998529	2.82	22732	439.919	3.20E-03	-2.48E-02	-1.65E-01	-1.35E-01	2.15E-01
8 0-2A -> 8-2A		-125.994644	2.92	23584	424.014	5.07E-04	4.78E-02	9.10E-04	-6.92E-02	8.42E-02
9 0-2A -> 9-4A		-125.992778	2.97	23994	416.777	5.22E-05	1.26E-02	1.52E-02	-1.79E-02	2.68E-02
10 0-2A -> 10-2A		-125.989809	3.06	24646	405.756	1.58E-03	-1.49E-02	-1.41E-01	2.96E-02	1.45E-01
11 0-2A -> 11-4A		-125.989270	3.07	24764	403.820	1.05E-04	2.14E-02	-3.42E-03	3.05E-02	3.74E-02
12 0-2A -> 12-2A		-125.986567	3.14	25357	394.373	8.53E-03	-1.71E-01	2.83E-01	3.20E-02	3.32E-01
13 0-2A -> 13-2A		-125.984685	3.20	25770	388.049	3.01E-03	-5.12E-02	-1.58E-01	-1.03E-01	1.96E-01
14 0-2A -> 14-2A		-125.982246	3.26	26305	380.153	1.23E-02	-9.80E-02	2.94E-01	2.41E-01	3.93E-01
15 0-2A -> 15-2A		-125.981138	3.29	26549	376.672	1.14E-02	-2.99E-02	3.72E-01	5.10E-02	3.77E-01
16 0-2A -> 16-4A		-125.979261	3.34	26961	370.916	1.33E-04	6.99E-04	2.57E-02	-3.11E-02	4.03E-02
17 0-2A -> 17-2A		-125.976378	3.42	27593	362.410	2.30E-04	2.95E-02	3.57E-03	-4.31E-02	5.24E-02
18 0-2A -> 18-2A		-125.975437	3.45	27800	359.718	2.78E-03	-4.59E-02	1.25E-01	1.22E-01	1.81E-01
19 0-2A -> 19-2A		-125.974067	3.48	28100	355.871	4.54E-04	1.14E-02	-5.14E-02	-5.04E-02	7.30E-02
20 0-2A -> 20-2A		-125.973594	3.50	28204	354.559	2.34E-03	1.10E-01	5.91E-02	1.07E-01	1.65E-01
21 0-2A -> 21-2A		-125.971290	3.56	28710	348.316	2.57E-03	1.45E-01	6.25E-02	-6.66E-02	1.71E-01
22 0-2A -> 22-2A		-125.970516	3.58	28880	346.265	7.05E-04	-5.04E-02	4.56E-02	5.83E-02	8.96E-02
23 0-2A -> 23-2A		-125.969870	3.60	29022	344.574	3.57E-04	6.66E-03	-5.72E-02	-2.69E-02	6.36E-02
24 0-2A -> 24-2A		-125.967144	3.67	29620	337.615	4.43E-03	-1.07E-01	-1.62E-01	1.06E-01	2.22E-01
25 0-2A -> 25-2A		-125.966852	3.68	29684	336.887	7.22E-03	1.89E-01	1.18E-01	-1.73E-01	2.83E-01
26 0-2A -> 26-2A		-125.964440	3.75	30213	330.983	9.62E-04	-6.53E-02	-7.85E-02	-7.87E-03	1.02E-01
27 0-2A -> 27-2A		-125.963013	3.78	30526	327.588	9.44E-03	-1.68E-01	3.63E-02	2.68E-01	3.19E-01
28 0-2A -> 28-2A		-125.962724	3.79	30590	326.909	2.07E-02	-1.86E-01	-2.25E-01	3.70E-01	4.72E-01
29 0-2A -> 29-2A		-125.960910	3.84	30988	322.707	4.52E-03	4.81E-02	1.89E-01	9.96E-02	2.19E-01
30 0-2A -> 30-2A		-125.959080	3.89	31390	318.579	2.17E-03	9.57E-02	9.44E-02	6.85E-02	1.50E-01
31 0-2A -> 31-2A		-125.958290	3.91	31563	316.828	1.65E-03	-1.24E-02	2.97E-02	1.27E-01	1.31E-01
32 0-2A -> 32-4A		-125.957868	3.92	31656	315.901	3.04E-04	4.05E-02	1.33E-02	3.65E-02	5.62E-02
33 0-2A -> 33-4A		-125.957464	3.94	31744	315.020	3.78E-04	-5.59E-02	-1.19E-02	-2.56E-02	6.26E-02
34 0-2A -> 34-4A		-125.957169	3.94	31809	314.379	6.74E-04	-5.54E-02	5.72E-02	2.50E-02	8.35E-02
35 0-2A -> 35-4A		-125.956051	3.97	32055	311.971	3.53E-05	7.23E-03	2.79E-03	-1.73E-02	1.89E-02
36 0-2A -> 36-4A		-125.955284	4.00	32223	310.343	7.46E-05	-2.41E-02	-3.67E-03	1.28E-02	2.75E-02
37 0-2A -> 37-4A		-125.954461	4.02	32404	308.611	9.61E-06	7.55E-03	6.00E-03	-2.11E-03	1.00E-02
38 0-2A -> 38-2A		-125.952209	4.08	32898	303.975	2.89E-03	5.94E-02	-1.49E-01	-5.55E-02	1.70E-01
39 0-2A -> 39-2A		-125.951353	4.10	33086	302.250	1.72E-03	5.48E-02	8.20E-02	-8.63E-02	1.31E-01
40 0-2A -> 40-2A		-125.950663	4.12	33237	300.872	8.53E-03	1.33E-01	7.74E-02	-2.46E-01	2.90E-01
41 0-2A -> 41-2A		-125.949833	4.14	33419	299.233	1.54E-02	-1.49E-01	-1.48E-01	3.27E-01	3.89E-01
42 0-2A -> 42-2A		-125.948761	4.17	33654	297.141	4.09E-02	-3.30E-01	-2.14E-01	4.95E-01	6.33E-01
43 0-2A -> 43-2A		-125.943536	4.31	34801	287.349	2.37E-03	1.46E-03	-8.27E-02	1.25E-01	1.50E-01
44 0-2A -> 44-4A		-125.943004	4.33	34918	286.388	9.97E-04	-6.77E-02	-1.73E-02	-6.71E-02	9.69E-02
45 0-2A -> 45-2A		-125.941319	4.38	35288	283.387	8.29E-04	-3.25E-03	8.79E-02	6.19E-04	8.79E-02
46 0-2A -> 46-2A		-125.940537	4.40	35459	282.016	4.30E-05	-5.06E-03	1.92E-02	1.85E-03	2.00E-02
47 0-2A -> 47-2A		-125.940439	4.40	35481	281.845	1.12E-03	2.06E-02	5.47E-02	-8.38E-02	1.02E-01
48 0-2A -> 48-4A		-125.939783	4.42	35625	280.706	5.15E-03	2.06E-01	-5.84E-02	-3.86E-02	2.18E-01
49 0-2A -> 49-2A		-125.939529	4.42	35681	280.267	2.68E-03	-1.18E-01	-8.38E-02	6.11E-02	1.57E-01
50 0-2A -> 50-4A		-125.938423	4.45	35923	278.373	3.63E-03	5.78E-02	1.12E-01	1.31E-01	1.82E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.38Osc. strength : 2.33E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
169b	-8.6330	189b	-3.1548	1.56
184b	-7.0839	189b	-3.1548	1.08
188b	-6.0598	189b	-3.1548	93.1

2 ∆E (eV): 0.77Osc. strength : 3.98E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
176b	-7.5404	189b	-3.1548	1.09
181b	-7.2855	189b	-3.1548	2.1
184b	-7.0839	189b	-3.1548	3.74
186b	-6.6975	189b	-3.1548	2.69
187b	-6.5778	189b	-3.1548	83.34

3 ∆E (eV): 2.35Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186b	-6.6975	189b	-3.1548	92.99
187b	-6.5778	189b	-3.1548	3.21

4 ∆E (eV): 2.38Osc. strength : 1.88E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.3375	190a	-1.3848	18.06
189a	-6.3375	191a	-1.3122	12.06
189a	-6.3375	196a	-0.6669	1.41
189a	-6.3375	197a	-0.5059	2.26
188b	-6.0598	190b	-1.2312	14.95
188b	-6.0598	191b	-1.1778	21.17
188b	-6.0598	193b	-1.0024	7.24
188b	-6.0598	196b	-0.6193	2.25
188b	-6.0598	197b	-0.4601	1.56
188b	-6.0598	198b	-0.4400	7.83

5 ∆E (eV): 2.53Osc. strength : 2.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173b	-7.8457	189b	-3.1548	1.52
174b	-7.7729	189b	-3.1548	1.25
175b	-7.6992	189b	-3.1548	2.42
182b	-7.2419	189b	-3.1548	4.03
183b	-7.1545	189b	-3.1548	3.31
185b	-7.0058	189b	-3.1548	82.37

6 ∆E (eV): 2.77Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.3375	190a	-1.3848	1.61
189a	-6.3375	191a	-1.3122	2.34
167b	-8.9978	189b	-3.1548	1.13
169b	-8.6330	189b	-3.1548	1.08
172b	-7.9737	189b	-3.1548	2.08
176b	-7.5404	189b	-3.1548	4.25
177b	-7.4805	189b	-3.1548	1.9
181b	-7.2855	189b	-3.1548	9.43
182b	-7.2419	189b	-3.1548	2.47
184b	-7.0839	189b	-3.1548	47.5

7 ∆E (eV): 2.82Osc. strength : 3.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.3375	190a	-1.3848	9.44
189a	-6.3375	191a	-1.3122	15.71
189a	-6.3375	193a	-1.0752	3.34
189a	-6.3375	203a		3.14
181b	-7.2855	189b	-3.1548	2.08
184b	-7.0839	189b	-3.1548	11.42
188b	-6.0598	190b	-1.2312	15.42
188b	-6.0598	193b	-1.0024	9.48
188b	-6.0598	203b		1.85
188b	-6.0598	204b		6.46

8 ∆E (eV): 2.92Osc. strength : 5.07E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.3375	190a	-1.3848	29.6
189a	-6.3375	191a	-1.3122	18.34
189a	-6.3375	193a	-1.0752	1.36
189a	-6.3375	196a	-0.6669	1.86
189a	-6.3375	197a	-0.5059	2.75
188b	-6.0598	190b	-1.2312	8.47
188b	-6.0598	191b	-1.1778	15.09
188b	-6.0598	193b	-1.0024	5.83
188b	-6.0598	196b	-0.6193	1.33
188b	-6.0598	198b	-0.4400	4.05

9 ∆E (eV): 2.97Osc. strength : 5.22E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
176a	-7.5928	190a	-1.3848	1.09
181a	-7.3388	190a	-1.3848	1.36
184a	-7.1440	190a	-1.3848	3.38
184a	-7.1440	191a	-1.3122	1.12
187a	-6.8298	190a	-1.3848	17.98
187a	-6.8298	191a	-1.3122	5.62
187a	-6.8298	197a	-0.5059	1.41
187b	-6.5778	190b	-1.2312	20.02
187b	-6.5778	191b	-1.1778	16.61
187b	-6.5778	193b	-1.0024	3.05

10 ∆E (eV): 3.06Osc. strength : 1.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
170b	-8.4206	189b	-3.1548	1.56
171b	-8.3668	189b	-3.1548	2.36
175b	-7.6992	189b	-3.1548	6.54
176b	-7.5404	189b	-3.1548	2.14
178b	-7.4590	189b	-3.1548	1.67
180b	-7.3562	189b	-3.1548	5.16
181b	-7.2855	189b	-3.1548	1.36
182b	-7.2419	189b	-3.1548	33.33
183b	-7.1545	189b	-3.1548	29.94
185b	-7.0058	189b	-3.1548	9.13

11 ∆E (eV): 3.07Osc. strength : 1.05E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.3388	191a	-1.3122	1.16
184a	-7.1440	191a	-1.3122	2.68
187a	-6.8298	190a	-1.3848	4.01
187a	-6.8298	191a	-1.3122	14.5
187a	-6.8298	193a	-1.0752	2.71
187a	-6.8298	203a		2.21
187b	-6.5778	190b	-1.2312	11.72
187b	-6.5778	191b	-1.1778	4.34
187b	-6.5778	193b	-1.0024	15.43
187b	-6.5778	197b	-0.4601	1.07

12 ∆E (eV): 3.14Osc. strength : 8.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
185a	-7.0609	190a	-1.3848	1.19
188a	-6.5103	190a	-1.3848	6.2
188a	-6.5103	191a	-1.3122	2.02
169b	-8.6330	189b	-3.1548	2.75
172b	-7.9737	189b	-3.1548	3.52
174b	-7.7729	189b	-3.1548	5.54
176b	-7.5404	189b	-3.1548	3.29
177b	-7.4805	189b	-3.1548	12.5
178b	-7.4590	189b	-3.1548	2.32
180b	-7.3562	189b	-3.1548	3.39

Warning: Σc²_i < 50 %

13 ∆E (eV): 3.20Osc. strength : 3.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
185a	-7.0609	190a	-1.3848	4.87
185a	-7.0609	191a	-1.3122	3.21
188a	-6.5103	190a	-1.3848	19.03
188a	-6.5103	191a	-1.3122	12.3
188a	-6.5103	196a	-0.6669	1.09
188a	-6.5103	197a	-0.5059	1.75
189a	-6.3375	191a	-1.3122	2.1
179b	-7.4061	189b	-3.1548	1.96
181b	-7.2855	189b	-3.1548	6.59
182b	-7.2419	189b	-3.1548	6.24

14 ∆E (eV): 3.26Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.5103	190a	-1.3848	1.32
172b	-7.9737	189b	-3.1548	4.31
174b	-7.7729	189b	-3.1548	1.15
176b	-7.5404	189b	-3.1548	6.74
177b	-7.4805	189b	-3.1548	12.73
178b	-7.4590	189b	-3.1548	1.94
179b	-7.4061	189b	-3.1548	1.88
181b	-7.2855	189b	-3.1548	5.74
182b	-7.2419	189b	-3.1548	22.5
183b	-7.1545	189b	-3.1548	14.21

15 ∆E (eV): 3.29Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.5103	190a	-1.3848	3.09
171b	-8.3668	189b	-3.1548	2.75
172b	-7.9737	189b	-3.1548	3.92
174b	-7.7729	189b	-3.1548	2.45
177b	-7.4805	189b	-3.1548	2.48
178b	-7.4590	189b	-3.1548	1.02
179b	-7.4061	189b	-3.1548	13.23
180b	-7.3562	189b	-3.1548	18.05
181b	-7.2855	189b	-3.1548	37.45
182b	-7.2419	189b	-3.1548	1.95

16 ∆E (eV): 3.34Osc. strength : 1.33E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
185a	-7.0609	192a	-1.1407	4.63
188a	-6.5103	192a	-1.1407	41.42
188a	-6.5103	193a	-1.0752	1.38
188a	-6.5103	194a	-0.9105	2.37
186b	-6.6975	190b	-1.2312	1.45
186b	-6.6975	191b	-1.1778	1.31
186b	-6.6975	192b	-1.1302	32.59
186b	-6.6975	194b	-0.9037	2.2
187b	-6.5778	192b	-1.1302	2.04

17 ∆E (eV): 3.42Osc. strength : 2.30E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.5103	190a	-1.3848	1.38
171b	-8.3668	189b	-3.1548	1.16
173b	-7.8457	189b	-3.1548	3.19
174b	-7.7729	189b	-3.1548	1.53
175b	-7.6992	189b	-3.1548	3.39
176b	-7.5404	189b	-3.1548	3.49
178b	-7.4590	189b	-3.1548	5.14
179b	-7.4061	189b	-3.1548	12.8
180b	-7.3562	189b	-3.1548	39.39
181b	-7.2855	189b	-3.1548	6.44

18 ∆E (eV): 3.45Osc. strength : 2.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171b	-8.3668	189b	-3.1548	6.24
173b	-7.8457	189b	-3.1548	1.4
174b	-7.7729	189b	-3.1548	2.29
176b	-7.5404	189b	-3.1548	5.67
177b	-7.4805	189b	-3.1548	19.28
178b	-7.4590	189b	-3.1548	14.55
179b	-7.4061	189b	-3.1548	13.5
180b	-7.3562	189b	-3.1548	12.72
181b	-7.2855	189b	-3.1548	14.76

19 ∆E (eV): 3.48Osc. strength : 4.54E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.5103	190a	-1.3848	2.99
188a	-6.5103	191a	-1.3122	1.5
189a	-6.3375	190a	-1.3848	8.25
189a	-6.3375	191a	-1.3122	8.2
189a	-6.3375	193a	-1.0752	1.43
189a	-6.3375	203a		1.01
169b	-8.6330	189b	-3.1548	1.44
178b	-7.4590	189b	-3.1548	13.79
179b	-7.4061	189b	-3.1548	29.15
181b	-7.2855	189b	-3.1548	5.58

20 ∆E (eV): 3.50Osc. strength : 2.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.5103	190a	-1.3848	4.12
188a	-6.5103	191a	-1.3122	2.75
189a	-6.3375	190a	-1.3848	8.35
189a	-6.3375	191a	-1.3122	7.99
189a	-6.3375	193a	-1.0752	1.48
189a	-6.3375	203a		1.05
169b	-8.6330	189b	-3.1548	1.23
171b	-8.3668	189b	-3.1548	1.1
178b	-7.4590	189b	-3.1548	34.56
179b	-7.4061	189b	-3.1548	9.52

21 ∆E (eV): 3.56Osc. strength : 2.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.3388	190a	-1.3848	1.21
184a	-7.1440	190a	-1.3848	2.86
184a	-7.1440	191a	-1.3122	1.74
187a	-6.8298	190a	-1.3848	18.84
187a	-6.8298	191a	-1.3122	8.77
187a	-6.8298	193a	-1.0752	2.13
187a	-6.8298	203a		2.56
170b	-8.4206	189b	-3.1548	1.54
173b	-7.8457	189b	-3.1548	1.04
176b	-7.5404	189b	-3.1548	4.48

Warning: Σc²_i < 50 %

22 ∆E (eV): 3.58Osc. strength : 7.05E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.8298	190a	-1.3848	1.2
187a	-6.8298	191a	-1.3122	2.1
169b	-8.6330	189b	-3.1548	1.46
170b	-8.4206	189b	-3.1548	1.14
172b	-7.9737	189b	-3.1548	1.3
175b	-7.6992	189b	-3.1548	5.6
176b	-7.5404	189b	-3.1548	40.33
177b	-7.4805	189b	-3.1548	19.74
179b	-7.4061	189b	-3.1548	5.75
180b	-7.3562	189b	-3.1548	7.38

23 ∆E (eV): 3.60Osc. strength : 3.57E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
185a	-7.0609	191a	-1.3122	1.21
187a	-6.8298	191a	-1.3122	2.61
188a	-6.5103	190a	-1.3848	4.86
188a	-6.5103	191a	-1.3122	12.1
188a	-6.5103	193a	-1.0752	1.84
188a	-6.5103	203a		1.32
170b	-8.4206	189b	-3.1548	9.05
173b	-7.8457	189b	-3.1548	18.93
174b	-7.7729	189b	-3.1548	9.61
175b	-7.6992	189b	-3.1548	2.29

24 ∆E (eV): 3.67Osc. strength : 4.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
185a	-7.0609	190a	-1.3848	1.3
185a	-7.0609	191a	-1.3122	2.51
187a	-6.8298	191a	-1.3122	2.59
188a	-6.5103	190a	-1.3848	11.55
188a	-6.5103	191a	-1.3122	17.77
188a	-6.5103	193a	-1.0752	3.01
188a	-6.5103	203a		1.96
170b	-8.4206	189b	-3.1548	4.19
171b	-8.3668	189b	-3.1548	2.98
172b	-7.9737	189b	-3.1548	2.6

25 ∆E (eV): 3.68Osc. strength : 7.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.8298	190a	-1.3848	1.53
187a	-6.8298	191a	-1.3122	2.5
168b	-8.6544	189b	-3.1548	4.21
169b	-8.6330	189b	-3.1548	1.35
170b	-8.4206	189b	-3.1548	3.71
173b	-7.8457	189b	-3.1548	4.04
175b	-7.6992	189b	-3.1548	50.97
176b	-7.5404	189b	-3.1548	9.91
177b	-7.4805	189b	-3.1548	5.05
180b	-7.3562	189b	-3.1548	1.41

26 ∆E (eV): 3.75Osc. strength : 9.62E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
184a	-7.1440	190a	-1.3848	1.34
184a	-7.1440	191a	-1.3122	1.09
187a	-6.8298	190a	-1.3848	6.7
187a	-6.8298	191a	-1.3122	6.22
188a	-6.5103	191a	-1.3122	1.17
189a	-6.3375	192a	-1.1407	1.2
169b	-8.6330	189b	-3.1548	1.2
171b	-8.3668	189b	-3.1548	4.02
173b	-7.8457	189b	-3.1548	10.48
174b	-7.7729	189b	-3.1548	5.33

Warning: Σc²_i < 50 %

27 ∆E (eV): 3.78Osc. strength : 9.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.8298	191a	-1.3122	1.26
189a	-6.3375	192a	-1.1407	2.43
168b	-8.6544	189b	-3.1548	2.73
170b	-8.4206	189b	-3.1548	2.35
171b	-8.3668	189b	-3.1548	3
172b	-7.9737	189b	-3.1548	12.49
173b	-7.8457	189b	-3.1548	6.37
174b	-7.7729	189b	-3.1548	23.39
175b	-7.6992	189b	-3.1548	4.66
176b	-7.5404	189b	-3.1548	4.78

28 ∆E (eV): 3.79Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.8298	190a	-1.3848	4.02
187a	-6.8298	191a	-1.3122	3.25
189a	-6.3375	192a	-1.1407	6.85
168b	-8.6544	189b	-3.1548	1.81
171b	-8.3668	189b	-3.1548	3.92
172b	-7.9737	189b	-3.1548	2.36
173b	-7.8457	189b	-3.1548	7.95
174b	-7.7729	189b	-3.1548	3.82
177b	-7.4805	189b	-3.1548	1.17
178b	-7.4590	189b	-3.1548	2.76

Warning: Σc²_i < 50 %

29 ∆E (eV): 3.84Osc. strength : 4.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.5103	190a	-1.3848	1.58
188a	-6.5103	191a	-1.3122	1.8
168b	-8.6544	189b	-3.1548	6.03
169b	-8.6330	189b	-3.1548	1.64
170b	-8.4206	189b	-3.1548	3.98
171b	-8.3668	189b	-3.1548	19.38
172b	-7.9737	189b	-3.1548	26.96
173b	-7.8457	189b	-3.1548	2.07
174b	-7.7729	189b	-3.1548	18.12
176b	-7.5404	189b	-3.1548	1.73

30 ∆E (eV): 3.89Osc. strength : 2.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.8298	191a	-1.3122	1
167b	-8.9978	189b	-3.1548	1.14
168b	-8.6544	189b	-3.1548	11.69
169b	-8.6330	189b	-3.1548	23.25
170b	-8.4206	189b	-3.1548	20.53
171b	-8.3668	189b	-3.1548	5.79
172b	-7.9737	189b	-3.1548	10.18
173b	-7.8457	189b	-3.1548	1.97
174b	-7.7729	189b	-3.1548	1.91
175b	-7.6992	189b	-3.1548	4.12

31 ∆E (eV): 3.91Osc. strength : 1.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
168b	-8.6544	189b	-3.1548	43.15
169b	-8.6330	189b	-3.1548	1.15
171b	-8.3668	189b	-3.1548	20.1
172b	-7.9737	189b	-3.1548	6.6
173b	-7.8457	189b	-3.1548	4.97
176b	-7.5404	189b	-3.1548	3.59

32 ∆E (eV): 3.92Osc. strength : 3.04E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
174a	-7.8033	196a	-0.6669	1.12
181a	-7.3388	197a	-0.5059	1.04
182a	-7.2813	193a	-1.0752	1.03
183a	-7.1719	191a	-1.3122	3.8
183a	-7.1719	193a	-1.0752	8.4
184a	-7.1440	191a	-1.3122	3.73
184a	-7.1440	193a	-1.0752	1.06
186a	-7.0148	191a	-1.3122	1.72
182b	-7.2419	191b	-1.1778	2.03
182b	-7.2419	193b	-1.0024	1.89

Warning: Σc²_i < 50 %

33 ∆E (eV): 3.94Osc. strength : 3.78E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
180a	-7.3690	190a	-1.3848	2.4
181a	-7.3388	190a	-1.3848	1.06
183a	-7.1719	194a	-0.9105	1.02
184a	-7.1440	190a	-1.3848	1.11
184a	-7.1440	194a	-0.9105	1.86
186a	-7.0148	190a	-1.3848	5.94
187a	-6.8298	190a	-1.3848	1.46
169b	-8.6330	189b	-3.1548	2.14
171b	-8.3668	189b	-3.1548	1.16
172b	-7.9737	189b	-3.1548	1.05

Warning: Σc²_i < 50 %

34 ∆E (eV): 3.94Osc. strength : 6.74E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
175a	-7.7077	197a	-0.5059	1.02
178a	-7.4799	204a		1.03
181a	-7.3388	191a	-1.3122	1.11
181a	-7.3388	196a	-0.6669	1.16
182a	-7.2813	191a	-1.3122	1.18
182a	-7.2813	200a	-0.3644	1.04
183a	-7.1719	191a	-1.3122	1.7
184a	-7.1440	191a	-1.3122	1.09
184a	-7.1440	193a	-1.0752	1.53
184a	-7.1440	196a	-0.6669	1.22

Warning: Σc²_i < 50 %

35 ∆E (eV): 3.97Osc. strength : 3.53E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173a	-7.8812	190a	-1.3848	2.88
177a	-7.5264	199a	-0.4035	1.5
179a	-7.4169	202a		1.09
180a	-7.3690	196a	-0.6669	1.04
184a	-7.1440	194a	-0.9105	1.71
185a	-7.0609	190a	-1.3848	2.23
186a	-7.0148	194a	-0.9105	1.79
187a	-6.8298	194a	-0.9105	1.8
173b	-7.8457	190b	-1.2312	2.65
176b	-7.5404	190b	-1.2312	1.52

Warning: Σc²_i < 50 %

36 ∆E (eV): 4.00Osc. strength : 7.46E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173a	-7.8812	194a	-0.9105	2.16
173a	-7.8812	195a	-0.8059	1.94
175a	-7.7077	194a	-0.9105	1.24
179a	-7.4169	194a	-0.9105	2.72
179a	-7.4169	198a	-0.4681	1.47
179a	-7.4169	202a		2.65
179a	-7.4169	203a		1.21
180a	-7.3690	194a	-0.9105	1.47
183a	-7.1719	194a	-0.9105	1.2
183a	-7.1719	195a	-0.8059	1.19

Warning: Σc²_i < 50 %

37 ∆E (eV): 4.02Osc. strength : 9.61E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
174a	-7.8033	191a	-1.3122	2.29
174a	-7.8033	193a	-1.0752	4.38
180a	-7.3690	200a	-0.3644	1.02
182a	-7.2813	200a	-0.3644	1.51
183a	-7.1719	193a	-1.0752	1.84
183a	-7.1719	195a	-0.8059	1.36
183a	-7.1719	196a	-0.6669	1.61
183a	-7.1719	197a	-0.5059	1.02
168b	-8.6544	189b	-3.1548	1.07
169b	-8.6330	189b	-3.1548	1.38

Warning: Σc²_i < 50 %

38 ∆E (eV): 4.08Osc. strength : 2.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
168b	-8.6544	189b	-3.1548	5.29
169b	-8.6330	189b	-3.1548	36.64
170b	-8.4206	189b	-3.1548	1.96
171b	-8.3668	189b	-3.1548	1.82
172b	-7.9737	189b	-3.1548	7.55
173b	-7.8457	189b	-3.1548	6.98
174b	-7.7729	189b	-3.1548	10.06
177b	-7.4805	189b	-3.1548	1.68
178b	-7.4590	189b	-3.1548	1.24
182b	-7.2419	189b	-3.1548	1.28

39 ∆E (eV): 4.10Osc. strength : 1.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.8298	192a	-1.1407	2.18
189a	-6.3375	192a	-1.1407	4.86
168b	-8.6544	189b	-3.1548	2.75
169b	-8.6330	189b	-3.1548	5.58
170b	-8.4206	189b	-3.1548	14.48
171b	-8.3668	189b	-3.1548	1.04
173b	-7.8457	189b	-3.1548	9.29
175b	-7.6992	189b	-3.1548	2.19
186b	-6.6975	192b	-1.1302	2.27
187b	-6.5778	190b	-1.2312	1.7

Warning: Σc²_i < 50 %

40 ∆E (eV): 4.12Osc. strength : 8.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.3375	192a	-1.1407	12.01
168b	-8.6544	189b	-3.1548	7.59
170b	-8.4206	189b	-3.1548	12.39
171b	-8.3668	189b	-3.1548	13.62
172b	-7.9737	189b	-3.1548	3.43
173b	-7.8457	189b	-3.1548	2.63
175b	-7.6992	189b	-3.1548	3.66
186b	-6.6975	192b	-1.1302	1.2
187b	-6.5778	191b	-1.1778	2.27
187b	-6.5778	192b	-1.1302	23.49

41 ∆E (eV): 4.14Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.3375	192a	-1.1407	20.25
168b	-8.6544	189b	-3.1548	2.07
170b	-8.4206	189b	-3.1548	4.62
188b	-6.0598	190b	-1.2312	7.76
188b	-6.0598	191b	-1.1778	33.33
188b	-6.0598	193b	-1.0024	22.42

42 ∆E (eV): 4.17Osc. strength : 4.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.3375	192a	-1.1407	42.11
168b	-8.6544	189b	-3.1548	1.76
170b	-8.4206	189b	-3.1548	7.49
188b	-6.0598	190b	-1.2312	2.76
188b	-6.0598	191b	-1.1778	11.91
188b	-6.0598	192b	-1.1302	11.48
188b	-6.0598	193b	-1.0024	12.69

43 ∆E (eV): 4.31Osc. strength : 2.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188b	-6.0598	192b	-1.1302	2.51
188b	-6.0598	193b	-1.0024	2.57
188b	-6.0598	194b	-0.9037	82

44 ∆E (eV): 4.33Osc. strength : 9.97E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
182a	-7.2813	190a	-1.3848	2.5
182a	-7.2813	191a	-1.3122	1.01
183a	-7.1719	190a	-1.3848	1.13
185a	-7.0609	190a	-1.3848	11.19
185a	-7.0609	191a	-1.3122	4.42
186a	-7.0148	190a	-1.3848	6.85
186a	-7.0148	191a	-1.3122	1.99
186a	-7.0148	192a	-1.1407	1.5
188a	-6.5103	190a	-1.3848	10.74
188a	-6.5103	191a	-1.3122	5.49

Warning: Σc²_i < 50 %

45 ∆E (eV): 4.38Osc. strength : 8.29E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
185a	-7.0609	192a	-1.1407	2.22
186a	-7.0148	190a	-1.3848	5.24
186a	-7.0148	191a	-1.3122	5.43
186a	-7.0148	192a	-1.1407	2.41
187a	-6.8298	192a	-1.1407	3.7
188a	-6.5103	190a	-1.3848	1.42
188a	-6.5103	192a	-1.1407	5.54
161b	-9.5755	189b	-3.1548	2.41
163b	-9.4399	189b	-3.1548	1.65
166b	-9.2328	189b	-3.1548	4.96

Warning: Σc²_i < 50 %

46 ∆E (eV): 4.40Osc. strength : 4.30E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.3388	192a	-1.1407	1.37
184a	-7.1440	192a	-1.1407	3.1
186a	-7.0148	192a	-1.1407	1.34
187a	-6.8298	192a	-1.1407	46.46
187a	-6.8298	194a	-0.9105	1.86
189a	-6.3375	193a	-1.0752	1.07
166b	-9.2328	189b	-3.1548	1.22
167b	-8.9978	189b	-3.1548	5.53
186b	-6.6975	190b	-1.2312	2.31
187b	-6.5778	192b	-1.1302	3.5

47 ∆E (eV): 4.40Osc. strength : 1.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
184a	-7.1440	192a	-1.1407	1.59
185a	-7.0609	191a	-1.3122	1.17
186a	-7.0148	191a	-1.3122	1.43
187a	-6.8298	192a	-1.1407	22.46
189a	-6.3375	191a	-1.3122	1.57
189a	-6.3375	193a	-1.0752	3.18
185b	-7.0058	193b	-1.0024	1.1
188b	-6.0598	193b	-1.0024	3.87
188b	-6.0598	195b	-0.7955	31.06
188b	-6.0598	196b	-0.6193	1.46

48 ∆E (eV): 4.42Osc. strength : 5.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
175a	-7.7077	190a	-1.3848	1.03
185a	-7.0609	190a	-1.3848	13.52
185a	-7.0609	191a	-1.3122	3.55
186a	-7.0148	190a	-1.3848	16.63
186a	-7.0148	191a	-1.3122	4.6
187a	-6.8298	190a	-1.3848	1.73
188a	-6.5103	192a	-1.1407	1.21
189a	-6.3375	193a	-1.0752	2.7
167b	-8.9978	189b	-3.1548	2.81
185b	-7.0058	190b	-1.2312	2.14

Warning: Σc²_i < 50 %

49 ∆E (eV): 4.42Osc. strength : 2.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
176a	-7.5928	193a	-1.0752	1.61
181a	-7.3388	193a	-1.0752	2.18
186a	-7.0148	190a	-1.3848	1.27
189a	-6.3375	191a	-1.3122	9.67
189a	-6.3375	193a	-1.0752	53
177b	-7.4805	191b	-1.1778	1.87
186b	-6.6975	191b	-1.1778	1.28
188b	-6.0598	195b	-0.7955	5.08

50 ∆E (eV): 4.45Osc. strength : 3.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
177a	-7.5264	190a	-1.3848	1.2
177a	-7.5264	193a	-1.0752	1.04
181a	-7.3388	191a	-1.3122	3.35
184a	-7.1440	191a	-1.3122	1.11
185a	-7.0609	191a	-1.3122	6.98
186a	-7.0148	191a	-1.3122	5.41
188a	-6.5103	191a	-1.3122	5.45
189a	-6.3375	193a	-1.0752	3.04
177b	-7.4805	191b	-1.1778	1.08
180b	-7.3562	190b	-1.2312	1.28

Warning: Σc²_i < 50 %

Final results


Total Energy	-3431.36431544	Eh
Final Single Point Energy	-3431.35016714	Eh
CPCM Dielectric	-0.02713772	Eh
Nuclear Repulsion	8028.397354	Eh
<S^2>	0.757	(expected value: 0.75)

Report data

This HTML file

Title:	AX2_Orca_TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485756
Program:	Orca 6.1.0 - RELEASE
Author:	Novotny, Jan
Formula:	C41H37Cl2O2P2Ru
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

TDHF / TDDFT

Dominant contributions

Final results