EQ2_Orca_TDDFT

JOB |

Atomic coordinates [Å]

85
EQ2_Orca_TDDFT
Ru	-0.392738	-5.309704	7.974202
Cl	1.569809	-4.497745	8.980569
P	-0.685542	-6.828343	9.840324
P	0.015318	-3.853494	6.073479
O	-1.335504	-3.818772	8.976732
O	-2.189673	-5.841450	7.222498
Cl	0.548611	-7.071350	6.753202
C	-2.569146	-3.523364	8.967982
C	-3.320238	-5.306078	7.427955
C	-3.553910	-4.197617	8.245623
C	-2.947180	-2.353784	9.823192
C	-4.464950	-5.955292	6.716041
H	-4.570380	-3.841623	8.328214
H	-2.728581	-2.586980	10.867407
H	-4.000967	-2.102087	9.723609
H	-2.335516	-1.491794	9.551902
H	-4.263783	-5.964646	5.642873
H	-5.405218	-5.442483	6.906295
H	-4.545336	-6.994760	7.042027
H	3.417799	-10.635549	10.966415
H	0.305721	1.634044	7.593850
C	2.641193	-9.913961	10.741188
C	0.251209	0.594541	7.292993
C	2.940099	-8.771795	10.013612
C	1.401447	-0.087085	6.925475
H	3.951692	-8.596200	9.667074
H	2.361235	0.415555	6.939530
C	1.946438	-7.847960	9.718725
C	1.331389	-1.416547	6.532255
H	2.187737	-6.959866	9.152687
H	2.237813	-1.931964	6.241524
C	0.640117	-8.056565	10.153502
C	0.108188	-2.084244	6.507483
C	0.347281	-9.208866	10.885115
C	-1.041830	-1.394039	6.894303
H	-0.662875	-9.394607	11.228706
H	-2.003488	-1.892929	6.888522
C	1.340766	-10.130378	11.177218
C	-0.971728	-0.063069	7.274470
H	1.095950	-11.020423	11.744773
H	-1.876532	0.460969	7.559395
C	-2.152118	-7.913380	9.698779
C	-1.248930	-3.972953	4.756865
C	-2.307383	-8.612311	8.499797
C	-1.554837	-5.253692	4.291638
H	-1.604018	-8.453784	7.691205
H	-1.084308	-6.116074	4.748750
C	-3.350051	-9.511254	8.340051
C	-2.448927	-5.427026	3.247094
H	-3.453781	-10.050141	7.405590
H	-2.671654	-6.426853	2.893362
C	-4.259103	-9.718133	9.369805
C	-3.058908	-4.326069	2.659144
H	-5.076834	-10.417756	9.242406
H	-3.761535	-4.462759	1.845509
C	-4.112122	-9.028251	10.563668
C	-2.760692	-3.051057	3.115587
H	-4.810546	-9.189028	11.376463
H	-3.224671	-2.185303	2.657865
C	-3.061718	-8.134965	10.730952
C	-1.856169	-2.873393	4.154832
H	-2.950906	-7.623214	11.677806
H	-1.619797	-1.869378	4.481563
C	-0.846302	-5.985308	11.449476
C	1.557033	-4.124067	5.119660
C	-2.008324	-5.278854	11.763822
C	2.684438	-4.691139	5.708913
H	-2.844911	-5.273285	11.075395
H	2.645800	-5.014260	6.739449
C	-2.112664	-4.590857	12.962720
C	3.857163	-4.838737	4.980962
H	-3.027470	-4.059231	13.197302
H	4.725499	-5.283002	5.453124
C	-1.050244	-4.580254	13.856795
C	3.917158	-4.427424	3.657678
H	-1.131345	-4.039086	14.792018
H	4.832412	-4.548451	3.090052
C	0.114573	-5.265294	13.545432
C	2.797470	-3.862389	3.062378
H	0.950714	-5.260400	14.234550
H	2.832688	-3.538780	2.028814
C	0.215999	-5.965948	12.351537
C	1.625614	-3.711562	3.787906
H	1.129512	-6.501219	12.126173
H	0.760343	-3.271508	3.307812

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	Cl7	2.341020
Ru1	P3	2.423718
Ru1	Cl2	2.350243
Ru1	P4	2.428951
Ru1	O6	2.019106
Ru1	O5	2.028978
P3	C32	1.834116
P3	C64	1.823711
P3	C42	1.829805
P4	C33	1.824070
P4	C65	1.832994
P4	C43	1.829225
O5	C8	1.268548
O6	C9	1.267680
C8	C11	1.497401
C8	C10	1.395055
C9	C12	1.496217
C9	C10	1.397093
C10	H13	1.080169
C11	H15	1.087996
C11	H14	1.092040
C11	H16	1.091219
C12	H17	1.091900
C12	H18	1.087784
C12	H19	1.092347
H20	C22	1.083759
H21	C23	1.083537
C22	C38	1.388549
C22	C24	1.386815
C23	C39	1.388657
C23	C25	1.386626
C24	H26	1.083625
C24	C28	1.388449
C25	H27	1.083530
C25	C29	1.388164
C28	H30	1.080433
C28	C32	1.392488
C29	C33	1.393791
C29	H31	1.082490
C32	C34	1.395997
C33	C35	1.395906
C34	H36	1.083037
C34	C38	1.386189
C35	C39	1.385973
C35	H37	1.083379
C38	H40	1.083621
C39	H41	1.083729
C42	C44	1.396485
C42	C60	1.393504
C43	C45	1.396534
C43	C61	1.392916
C44	C48	1.385920
C44	H46	1.083362
C45	H47	1.083537
C45	C49	1.385826
C48	C52	1.389089
C48	H50	1.083687
C49	H51	1.083692
C49	C53	1.389197
C52	H54	1.083691
C52	C56	1.386668
C53	H55	1.083684
C53	C57	1.386697
C56	H58	1.083642
C56	C60	1.388990
C57	H59	1.083659
C57	C61	1.389157
C60	H62	1.081989
C61	H63	1.081976
C64	C82	1.393762
C64	C66	1.395774
C65	C67	1.392778
C65	C83	1.395863
C66	H68	1.083439
C66	C70	1.386212
C67	C71	1.388158
C67	H69	1.080696
C70	H72	1.083755
C70	C74	1.388603
C71	C75	1.387032
C71	H73	1.083659
C74	C78	1.386732
C74	H76	1.083551
C75	C79	1.388290
C75	H77	1.083760
C78	H80	1.083531
C78	C82	1.388016
C79	H81	1.083613
C79	C83	1.386501
C82	H84	1.082502
C83	H85	1.082974

Solvation input


CPCM Dielectric	-0.03116060916190Eh
Parameters:
Epsilon	4.8030
Refrac	1.4459
Epsilon function type	CPCM
Radii (Å):
Ru	2.4000
Cl	2.1000
P	2.1600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-3431.37725235996413	Eh
Nuclear Repulsion	7905.11990449260065	Eh
Electronic Energy	-11336.46601191895752	Eh
One Electron Energy	-20498.44437732326332	Eh
Two Electron Energy	9161.97836540430580	Eh
Potential Energy	-6791.05541916291622	Eh
Kinetic Energy	3359.67816680295164	Eh
Virial Ratio	2.02134105768388

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-28.518476714	25.477656512	-3.040820201
y	8.366249278	-7.456638947	0.909610330
z	1.179692334	-1.019602049	0.160090285
μ [Debye]			8.077803391

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	-126.102578	0.00	0	0.0000
1 0-2A -> 1-2A		-126.079630	.62	5037	1985.489	2.66E-05	-2.71E-03	-2.64E-02	3.22E-02	4.17E-02
2 0-2A -> 2-2A		-126.073829	.78	6310	1584.904	3.70E-08	7.39E-04	1.14E-03	-1.70E-04	9.53E-07
3 0-2A -> 3-2A		-126.016628	2.34	18864	530.122	1.07E-04	3.38E-03	2.76E-02	-3.30E-02	4.32E-02
4 0-2A -> 4-4A		-126.011137	2.49	20069	498.287	1.59E-06	5.90E-04	2.90E-03	-4.15E-03	5.47E-03
5 0-2A -> 5-4A		-126.005628	2.64	21278	469.972	2.86E-05	-2.84E-03	-1.29E-02	1.63E-02	2.09E-02
6 0-2A -> 6-4A		-125.996806	2.88	23214	430.776	9.92E-06	2.27E-03	7.34E-03	-9.02E-03	1.18E-02
7 0-2A -> 7-4A		-125.992948	2.98	24061	415.615	3.83E-05	-6.98E-03	-1.65E-02	-1.42E-02	2.28E-02
8 0-2A -> 8-4A		-125.991169	3.03	24451	408.979	1.64E-06	-2.10E-04	-3.00E-03	3.61E-03	4.47E-03
9 0-2A -> 9-2A		-125.989195	3.09	24885	401.859	3.19E-05	3.93E-03	-1.52E-02	1.32E-02	2.04E-02
10 0-2A -> 10-2A		-125.987130	3.14	25338	394.670	8.36E-03	-4.79E-02	-1.99E-01	2.57E-01	3.29E-01
11 0-2A -> 11-2A		-125.986904	3.15	25387	393.901	4.35E-05	-1.72E-02	7.93E-03	-1.42E-02	2.36E-02
12 0-2A -> 12-2A		-125.986815	3.15	25407	393.598	1.06E-03	-1.76E-02	-7.29E-02	9.04E-02	1.17E-01
13 0-2A -> 13-2A		-125.979154	3.36	27088	369.166	1.78E-02	-7.51E-02	-3.51E-01	-2.94E-01	4.65E-01
14 0-2A -> 14-2A		-125.975913	3.45	27800	359.721	3.12E-04	3.55E-03	-1.68E-02	5.83E-02	6.08E-02
15 0-2A -> 15-2A		-125.973690	3.51	28287	353.517	2.23E-03	5.12E-02	1.15E-01	9.99E-02	1.61E-01
16 0-2A -> 16-2A		-125.973281	3.52	28377	352.398	1.02E-02	1.36E-01	2.41E-01	2.05E-01	3.44E-01
17 0-2A -> 17-2A		-125.971425	3.57	28785	347.409	1.98E-03	-2.40E-02	-8.99E-02	1.18E-01	1.50E-01
18 0-2A -> 18-2A		-125.970793	3.59	28923	345.746	6.96E-03	4.49E-02	1.67E-01	-2.22E-01	2.81E-01
19 0-2A -> 19-2A		-125.967649	3.67	29613	337.688	9.88E-04	-8.27E-02	5.82E-02	2.72E-02	1.04E-01
20 0-2A -> 20-2A		-125.966680	3.70	29826	335.282	1.23E-05	3.89E-03	9.74E-03	5.17E-03	1.18E-02
21 0-2A -> 21-4A		-125.965474	3.73	30091	332.331	2.73E-02	-8.39E-02	-3.31E-01	4.27E-01	5.47E-01
22 0-2A -> 22-4A		-125.964513	3.76	30302	330.017	3.21E-03	-1.85E-01	1.95E-02	-8.65E-03	1.86E-01
23 0-2A -> 23-2A		-125.963558	3.78	30511	327.751	1.55E-02	-3.76E-01	1.56E-01	4.16E-02	4.09E-01
24 0-2A -> 24-2A		-125.962952	3.80	30644	326.329	1.50E-02	3.51E-01	1.05E-01	1.64E-01	4.02E-01
25 0-2A -> 25-2A		-125.962411	3.81	30763	325.068	9.66E-04	7.16E-02	6.45E-02	-3.22E-02	1.01E-01
26 0-2A -> 26-2A		-125.961397	3.84	30986	322.734	1.12E-02	6.64E-02	2.60E-01	2.17E-01	3.46E-01
27 0-2A -> 27-2A		-125.958896	3.91	31534	317.118	2.86E-04	-2.68E-02	-4.65E-02	-1.01E-02	5.46E-02
28 0-2A -> 28-2A		-125.958891	3.91	31536	317.106	1.41E-03	-5.08E-03	-8.74E-02	-8.40E-02	1.21E-01
29 0-2A -> 29-4A		-125.957641	3.94	31810	314.371	3.43E-06	-9.70E-04	-5.08E-03	2.94E-03	6.32E-03
30 0-2A -> 30-4A		-125.957217	3.96	31903	313.454	5.48E-05	-1.90E-02	6.91E-03	1.25E-02	2.38E-02
31 0-2A -> 31-2A		-125.957077	3.96	31934	313.153	5.86E-03	-1.92E-01	1.36E-01	6.83E-02	2.45E-01
32 0-2A -> 32-2A		-125.956613	3.97	32036	312.156	2.44E-03	1.30E-01	-8.00E-02	-3.99E-02	1.58E-01
33 0-2A -> 33-4A		-125.956104	3.99	32147	311.072	4.27E-04	-7.88E-03	-4.02E-02	5.19E-02	6.61E-02
34 0-2A -> 34-4A		-125.955806	3.99	32213	310.440	5.25E-05	-2.09E-02	-1.99E-03	9.71E-03	2.32E-02
35 0-2A -> 35-2A		-125.955429	4.00	32295	309.645	9.43E-05	2.77E-02	-3.41E-03	-1.34E-02	3.09E-02
36 0-2A -> 36-2A		-125.953820	4.05	32649	306.295	1.94E-02	3.81E-01	-2.07E-01	-8.76E-02	4.42E-01
37 0-2A -> 37-2A		-125.950797	4.13	33312	300.195	2.89E-02	-7.11E-02	-3.26E-01	4.17E-01	5.35E-01
38 0-2A -> 38-2A		-125.950492	4.14	33379	299.594	1.67E-01	-1.91E-01	-7.84E-01	1.00	1.28
39 0-2A -> 39-4A		-125.950217	4.15	33439	299.054	3.41E-02	-8.58E-02	-3.52E-01	4.52E-01	5.79E-01
40 0-2A -> 40-2A		-125.949031	4.18	33700	296.743	1.14E-03	-1.04E-01	8.80E-03	-1.31E-02	1.05E-01
41 0-2A -> 41-2A		-125.947147	4.23	34113	293.146	2.15E-02	-4.43E-01	1.05E-01	1.59E-03	4.55E-01
42 0-2A -> 42-4A		-125.946250	4.25	34310	291.464	4.52E-03	1.60E-01	8.51E-02	1.02E-01	2.08E-01
43 0-2A -> 43-2A		-125.945974	4.26	34371	290.950	7.09E-03	-2.98E-02	-1.41E-01	2.17E-01	2.60E-01
44 0-2A -> 44-2A		-125.945930	4.26	34380	290.869	1.28E-02	4.56E-02	2.24E-01	-2.65E-01	3.50E-01
45 0-2A -> 45-2A		-125.944654	4.30	34660	288.519	3.63E-01	-2.77E-01	-1.12	1.44	1.85
46 0-2A -> 46-2A		-125.944349	4.31	34727	287.963	6.57E-02	1.28E-01	4.69E-01	-6.21E-01	7.89E-01
47 0-2A -> 47-2A		-125.943987	4.32	34807	287.305	1.04E-02	-1.55E-01	2.66E-01	5.96E-02	3.14E-01
48 0-2A -> 48-2A		-125.942860	4.35	35054	285.278	1.19E-03	2.82E-02	1.23E-02	1.01E-01	1.06E-01
49 0-2A -> 49-2A		-125.941897	4.37	35265	283.567	4.80E-02	-9.90E-02	-4.13E-01	5.17E-01	6.69E-01
50 0-2A -> 50-2A		-125.940471	4.41	35578	281.073	2.46E-02	7.00E-02	2.86E-01	-3.75E-01	4.77E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.62Osc. strength : 2.66E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171b	-8.0529	189b	-2.8456	3.48
183b	-7.2782	189b	-2.8456	1.48
185b	-7.2122	189b	-2.8456	2.89
188b	-6.0436	189b	-2.8456	86.67

2 ∆E (eV): 0.78Osc. strength : 3.70E-08

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
169b	-8.5813	189b	-2.8456	2.14
181b	-7.3589	189b	-2.8456	2.53
186b	-6.5015	189b	-2.8456	2.3
187b	-6.2881	189b	-2.8456	89.04

3 ∆E (eV): 2.34Osc. strength : 1.07E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171b	-8.0529	189b	-2.8456	1.39
185b	-7.2122	189b	-2.8456	1.36
186b	-6.5015	189b	-2.8456	92.17
187b	-6.2881	189b	-2.8456	2.24
188b	-6.0436	189b	-2.8456	1.55

4 ∆E (eV): 2.49Osc. strength : 1.59E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-8.1190	192a	-1.0683	2.21
183a	-7.3015	192a	-1.0683	1.39
188a	-6.4695	192a	-1.0683	2.07
189a	-6.2570	192a	-1.0683	28.78
189a	-6.2570	195a	-0.8147	1.9
171b	-8.0529	195b	-0.7534	1.12
187b	-6.2881	191b	-1.2997	1.08
188b	-6.0436	192b	-0.9577	1.32
188b	-6.0436	194b	-0.8766	19.79
188b	-6.0436	195b	-0.7534	26.57

5 ∆E (eV): 2.64Osc. strength : 2.86E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
169a	-8.6530	192a	-1.0683	1.06
181a	-7.4021	192a	-1.0683	1.31
187a	-6.5825	192a	-1.0683	22.5
187a	-6.5825	195a	-0.8147	1.66
188a	-6.4695	192a	-1.0683	3.87
189a	-6.2570	190a	-1.4785	4.47
187b	-6.2881	192b	-0.9577	1.21
187b	-6.2881	194b	-0.8766	17.65
187b	-6.2881	195b	-0.7534	24.12
188b	-6.0436	191b	-1.2997	6.5

6 ∆E (eV): 2.88Osc. strength : 9.92E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-8.1190	190a	-1.4785	1.38
187a	-6.5825	192a	-1.0683	4.86
188a	-6.4695	190a	-1.4785	1.33
189a	-6.2570	190a	-1.4785	27.02
189a	-6.2570	204a		3.09
187b	-6.2881	194b	-0.8766	3.46
187b	-6.2881	195b	-0.7534	4.77
188b	-6.0436	191b	-1.2997	29.32
188b	-6.0436	194b	-0.8766	1.27
188b	-6.0436	204b		6.21

7 ∆E (eV): 2.98Osc. strength : 3.83E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
176a	-7.6117	191a	-1.3254	1.01
183a	-7.3015	191a	-1.3254	2.59
189a	-6.2570	191a	-1.3254	35.8
183b	-7.2782	190b	-1.3201	2.14
185b	-7.2122	190b	-1.3201	2.41
186b	-6.5015	190b	-1.3201	1.3
188b	-6.0436	190b	-1.3201	48.95

8 ∆E (eV): 3.03Osc. strength : 1.64E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.4021	190a	-1.4785	1.21
187a	-6.5825	190a	-1.4785	24.02
187a	-6.5825	204a		3.5
188a	-6.4695	190a	-1.4785	5.13
189a	-6.2570	192a	-1.0683	2.19
187b	-6.2881	191b	-1.2997	37.85
187b	-6.2881	194b	-0.8766	1.71
187b	-6.2881	200b		1.3
187b	-6.2881	204b		8.98

9 ∆E (eV): 3.09Osc. strength : 3.19E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171b	-8.0529	189b	-2.8456	6.71
176b	-7.6093	189b	-2.8456	3.13
181b	-7.3589	189b	-2.8456	4.58
183b	-7.2782	189b	-2.8456	27.27
184b	-7.2446	189b	-2.8456	1.28
185b	-7.2122	189b	-2.8456	42.68
186b	-6.5015	189b	-2.8456	1.72
188b	-6.0436	189b	-2.8456	7.82

10 ∆E (eV): 3.14Osc. strength : 8.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.4021	190a	-1.4785	1.12
187a	-6.5825	190a	-1.4785	7.35
187a	-6.5825	192a	-1.0683	6.18
187a	-6.5825	195a	-0.8147	1.03
189a	-6.2570	190a	-1.4785	21.09
189a	-6.2570	192a	-1.0683	10.67
189a	-6.2570	195a	-0.8147	1.68
189a	-6.2570	204a		1.64
187b	-6.2881	191b	-1.2997	2.75
187b	-6.2881	194b	-0.8766	1.07

11 ∆E (eV): 3.15Osc. strength : 4.35E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
154a	-10.2434	192a	-1.0683	2.36
167a	-9.2089	192a	-1.0683	1.38
170a	-8.6090	192a	-1.0683	1.46
186a	-6.8111	192a	-1.0683	79.47
186a	-6.8111	193a	-0.9501	1.58
186a	-6.8111	195a	-0.8147	5.38
189a	-6.2570	191a	-1.3254	1.16

12 ∆E (eV): 3.15Osc. strength : 1.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	190a	-1.4785	5.28
187a	-6.5825	192a	-1.0683	4.48
188a	-6.4695	190a	-1.4785	3.38
188a	-6.4695	192a	-1.0683	4.55
189a	-6.2570	190a	-1.4785	9.25
189a	-6.2570	192a	-1.0683	20.81
189a	-6.2570	204a		1.01
187b	-6.2881	191b	-1.2997	3.5
187b	-6.2881	194b	-0.8766	2.76
187b	-6.2881	195b	-0.7534	1.86

13 ∆E (eV): 3.36Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	190a	-1.4785	3.76
163b	-9.4918	189b	-2.8456	1.17
173b	-7.8382	189b	-2.8456	7.11
174b	-7.7438	189b	-2.8456	3.94
175b	-7.7362	189b	-2.8456	6.67
178b	-7.4792	189b	-2.8456	4.23
182b	-7.2980	189b	-2.8456	65.35

14 ∆E (eV): 3.45Osc. strength : 3.12E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	190a	-1.4785	4.89
188a	-6.4695	190a	-1.4785	1.05
169b	-8.5813	189b	-2.8456	8.87
179b	-7.4401	189b	-2.8456	1.78
181b	-7.3589	189b	-2.8456	37.61
183b	-7.2782	189b	-2.8456	7.18
185b	-7.2122	189b	-2.8456	21.85
187b	-6.2881	189b	-2.8456	5.64
187b	-6.2881	191b	-1.2997	3.52

15 ∆E (eV): 3.51Osc. strength : 2.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	190a	-1.4785	2.07
189a	-6.2570	191a	-1.3254	6.94
172b	-7.9643	189b	-2.8456	51.62
173b	-7.8382	189b	-2.8456	1.88
174b	-7.7438	189b	-2.8456	2.01
175b	-7.7362	189b	-2.8456	3.61
178b	-7.4792	189b	-2.8456	5.9
180b	-7.4383	189b	-2.8456	3.87
184b	-7.2446	189b	-2.8456	12.93
188b	-6.0436	190b	-1.3201	6.28

16 ∆E (eV): 3.52Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	190a	-1.4785	11.68
186a	-6.8111	192a	-1.0683	1.13
186a	-6.8111	204a		1.42
189a	-6.2570	191a	-1.3254	3.43
163b	-9.4918	189b	-2.8456	1.92
172b	-7.9643	189b	-2.8456	14.82
173b	-7.8382	189b	-2.8456	9.21
174b	-7.7438	189b	-2.8456	2.74
175b	-7.7362	189b	-2.8456	3.9
177b	-7.5750	189b	-2.8456	1.77

17 ∆E (eV): 3.57Osc. strength : 1.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	190a	-1.4785	2.57
187a	-6.5825	192a	-1.0683	23.18
187a	-6.5825	195a	-0.8147	1.66
188a	-6.4695	190a	-1.4785	1.4
188a	-6.4695	192a	-1.0683	4.99
189a	-6.2570	190a	-1.4785	9.71
181b	-7.3589	189b	-2.8456	2.24
183b	-7.2782	189b	-2.8456	6.52
187b	-6.2881	191b	-1.2997	3.47
187b	-6.2881	194b	-0.8766	9.33

18 ∆E (eV): 3.59Osc. strength : 6.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	190a	-1.4785	18.75
187a	-6.5825	192a	-1.0683	4.93
187a	-6.5825	204a		1.71
188a	-6.4695	190a	-1.4785	4
189a	-6.2570	192a	-1.0683	12.43
171b	-8.0529	189b	-2.8456	1.02
181b	-7.3589	189b	-2.8456	3.57
185b	-7.2122	189b	-2.8456	5.76
187b	-6.2881	191b	-1.2997	19.15
187b	-6.2881	194b	-0.8766	3.43

19 ∆E (eV): 3.67Osc. strength : 9.88E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	190a	-1.4785	15.66
186a	-6.8111	204a		1.49
170b	-8.2616	189b	-2.8456	1.71
172b	-7.9643	189b	-2.8456	1.13
178b	-7.4792	189b	-2.8456	13.83
181b	-7.3589	189b	-2.8456	1.44
182b	-7.2980	189b	-2.8456	5.14
184b	-7.2446	189b	-2.8456	51.32
185b	-7.2122	189b	-2.8456	1.82

20 ∆E (eV): 3.70Osc. strength : 1.23E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	190a	-1.4785	1.05
179b	-7.4401	189b	-2.8456	1.24
181b	-7.3589	189b	-2.8456	27.48
182b	-7.2980	189b	-2.8456	1.24
183b	-7.2782	189b	-2.8456	48.52
184b	-7.2446	189b	-2.8456	1.53
185b	-7.2122	189b	-2.8456	12.23

21 ∆E (eV): 3.73Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
178a	-7.5037	196a	-0.7528	1.44
187a	-6.5825	190a	-1.4785	8.27
188a	-6.4695	190a	-1.4785	40.18
189a	-6.2570	190a	-1.4785	2.1
178b	-7.4792	196b	-0.7507	1.22
186b	-6.5015	191b	-1.2997	21.34

22 ∆E (eV): 3.76Osc. strength : 3.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	190a	-1.4785	7.99
187a	-6.5825	191a	-1.3254	10.07
188a	-6.4695	191a	-1.3254	2.28
178b	-7.4792	189b	-2.8456	5.58
187b	-6.2881	190b	-1.3201	64.09

23 ∆E (eV): 3.78Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	190a	-1.4785	32.06
186a	-6.8111	204a		2.76
187a	-6.5825	191a	-1.3254	3.05
170b	-8.2616	189b	-2.8456	6.26
177b	-7.5750	189b	-2.8456	1.92
178b	-7.4792	189b	-2.8456	33.28
180b	-7.4383	189b	-2.8456	2.07
187b	-6.2881	190b	-1.3201	10.74

24 ∆E (eV): 3.80Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	190a	-1.4785	5.22
187a	-6.5825	191a	-1.3254	1.11
189a	-6.2570	191a	-1.3254	1.35
170b	-8.2616	189b	-2.8456	13.81
173b	-7.8382	189b	-2.8456	15.54
174b	-7.7438	189b	-2.8456	10.36
175b	-7.7362	189b	-2.8456	14.88
177b	-7.5750	189b	-2.8456	2.82
182b	-7.2980	189b	-2.8456	14.65
184b	-7.2446	189b	-2.8456	10.91

25 ∆E (eV): 3.81Osc. strength : 9.66E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
167b	-9.0696	189b	-2.8456	1.86
169b	-8.5813	189b	-2.8456	3.99
171b	-8.0529	189b	-2.8456	19.53
175b	-7.7362	189b	-2.8456	1.67
179b	-7.4401	189b	-2.8456	56.78
185b	-7.2122	189b	-2.8456	4.74

26 ∆E (eV): 3.84Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.2570	191a	-1.3254	24.2
170b	-8.2616	189b	-2.8456	1.72
172b	-7.9643	189b	-2.8456	3.42
180b	-7.4383	189b	-2.8456	33.5
183b	-7.2782	190b	-1.3201	1.39
185b	-7.2122	190b	-1.3201	1.9
188b	-6.0436	190b	-1.3201	26.25

27 ∆E (eV): 3.91Osc. strength : 2.86E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.2570	191a	-1.3254	1.03
164b	-9.4527	189b	-2.8456	1.06
167b	-9.0696	189b	-2.8456	2.46
169b	-8.5813	189b	-2.8456	1.77
171b	-8.0529	189b	-2.8456	30.44
172b	-7.9643	189b	-2.8456	3.81
174b	-7.7438	189b	-2.8456	6.28
175b	-7.7362	189b	-2.8456	1.84
176b	-7.6093	189b	-2.8456	2.26
179b	-7.4401	189b	-2.8456	30.18

28 ∆E (eV): 3.91Osc. strength : 1.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.2570	191a	-1.3254	5.7
171b	-8.0529	189b	-2.8456	5.4
172b	-7.9643	189b	-2.8456	18.75
173b	-7.8382	189b	-2.8456	1.08
175b	-7.7362	189b	-2.8456	2.47
177b	-7.5750	189b	-2.8456	1.8
178b	-7.4792	189b	-2.8456	3.24
179b	-7.4401	189b	-2.8456	2.37
180b	-7.4383	189b	-2.8456	44.41
188b	-6.0436	190b	-1.3201	6.88

29 ∆E (eV): 3.94Osc. strength : 3.43E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
174a	-7.7777	197a	-0.5719	1.41
175a	-7.7438	190a	-1.4785	2.2
176a	-7.6117	200a	-0.3540	1.38
177a	-7.5794	194a	-0.8950	1.05
177a	-7.5794	201a		1.37
179a	-7.4471	198a	-0.5322	1.05
180a	-7.4428	196a	-0.7528	1.1
182a	-7.3382	194a	-0.8950	1.36
184a	-7.2515	194a	-0.8950	1.61
184a	-7.2515	197a	-0.5719	1.02

Warning: Σc²_i < 50 %

30 ∆E (eV): 3.96Osc. strength : 5.48E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
174a	-7.7777	190a	-1.4785	1.69
174a	-7.7777	193a	-0.9501	1.12
175a	-7.7438	197a	-0.5719	2.48
176a	-7.6117	201a		1.33
177a	-7.5794	193a	-0.9501	1.94
182a	-7.3382	193a	-0.9501	1.82
184a	-7.2515	190a	-1.4785	1.16
184a	-7.2515	193a	-0.9501	1.51
185a	-7.2406	194a	-0.8950	1.86
188a	-6.4695	194a	-0.8950	6.49

Warning: Σc²_i < 50 %

31 ∆E (eV): 3.96Osc. strength : 5.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
178a	-7.5037	190a	-1.4785	2.85
188a	-6.4695	196a	-0.7528	1.66
170b	-8.2616	189b	-2.8456	10.72
173b	-7.8382	189b	-2.8456	1.85
175b	-7.7362	189b	-2.8456	1.28
177b	-7.5750	189b	-2.8456	30.73
178b	-7.4792	189b	-2.8456	7.1
178b	-7.4792	191b	-1.2997	2.76
182b	-7.2980	189b	-2.8456	2.07
183b	-7.2782	196b	-0.7507	1.51

32 ∆E (eV): 3.97Osc. strength : 2.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
178a	-7.5037	190a	-1.4785	4.37
183a	-7.3015	196a	-0.7528	1.11
188a	-6.4695	196a	-0.7528	2.7
170b	-8.2616	189b	-2.8456	6.6
173b	-7.8382	189b	-2.8456	1.46
177b	-7.5750	189b	-2.8456	22.52
178b	-7.4792	189b	-2.8456	7.06
178b	-7.4792	191b	-1.2997	4.75
179b	-7.4401	201b		1.14
183b	-7.2782	196b	-0.7507	1.49

33 ∆E (eV): 3.99Osc. strength : 4.27E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
174a	-7.7777	194a	-0.8950	1.1
174a	-7.7777	196a	-0.7528	1.18
175a	-7.7438	195a	-0.8147	2.5
178a	-7.5037	194a	-0.8950	1.19
181a	-7.4021	193a	-0.9501	1.3
181a	-7.4021	202a		1.56
182a	-7.3382	194a	-0.8950	1.97
182a	-7.3382	197a	-0.5719	1.59
182a	-7.3382	203a		2.06
183a	-7.3015	202a		1.04

Warning: Σc²_i < 50 %

34 ∆E (eV): 3.99Osc. strength : 5.25E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
174a	-7.7777	193a	-0.9501	1.25
174a	-7.7777	195a	-0.8147	1.79
175a	-7.7438	194a	-0.8950	2.4
175a	-7.7438	196a	-0.7528	1.05
178a	-7.5037	193a	-0.9501	1.02
181a	-7.4021	194a	-0.8950	1.32
181a	-7.4021	203a		1.62
182a	-7.3382	198a	-0.5322	1.29
182a	-7.3382	202a		2.09
184a	-7.2515	195a	-0.8147	3.87

Warning: Σc²_i < 50 %

35 ∆E (eV): 4.00Osc. strength : 9.43E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171b	-8.0529	189b	-2.8456	1.68
176b	-7.6093	189b	-2.8456	89.36
181b	-7.3589	189b	-2.8456	1.86
183b	-7.2782	189b	-2.8456	2.17
185b	-7.2122	189b	-2.8456	2.1

36 ∆E (eV): 4.05Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	191a	-1.3254	1.1
168b	-8.9349	189b	-2.8456	2.11
170b	-8.2616	189b	-2.8456	47.59
173b	-7.8382	189b	-2.8456	4.6
177b	-7.5750	189b	-2.8456	31.22
182b	-7.2980	189b	-2.8456	5.54

37 ∆E (eV): 4.13Osc. strength : 2.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.4695	190a	-1.4785	3.9
171b	-8.0529	189b	-2.8456	9.98
174b	-7.7438	189b	-2.8456	42.16
175b	-7.7362	189b	-2.8456	29.88

38 ∆E (eV): 4.14Osc. strength : 1.67E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
178a	-7.5037	196a	-0.7528	1.18
179a	-7.4471	200a	-0.3540	1.06
180a	-7.4428	201a		1.31
183a	-7.3015	190a	-1.4785	2.8
187a	-6.5825	190a	-1.4785	2.53
187a	-6.5825	192a	-1.0683	1.37
188a	-6.4695	190a	-1.4785	18.45
188a	-6.4695	192a	-1.0683	9.42
188a	-6.4695	195a	-0.8147	2.22
188a	-6.4695	204a		1.56

Warning: Σc²_i < 50 %

39 ∆E (eV): 4.15Osc. strength : 3.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	190a	-1.4785	1.07
187a	-6.5825	192a	-1.0683	11.93
188a	-6.4695	190a	-1.4785	3.11
188a	-6.4695	192a	-1.0683	58.53
188a	-6.4695	195a	-0.8147	1.02
189a	-6.2570	192a	-1.0683	5.03

40 ∆E (eV): 4.18Osc. strength : 1.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	191a	-1.3254	1.07
173b	-7.8382	189b	-2.8456	51.81
174b	-7.7438	189b	-2.8456	18.69
175b	-7.7362	189b	-2.8456	24.26

41 ∆E (eV): 4.23Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	191a	-1.3254	25.75
188a	-6.4695	191a	-1.3254	48.42
168b	-8.9349	189b	-2.8456	2.27
170b	-8.2616	189b	-2.8456	2.41
187b	-6.2881	190b	-1.3201	13.59

42 ∆E (eV): 4.25Osc. strength : 4.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-8.1190	191a	-1.3254	1.21
181a	-7.4021	191a	-1.3254	1.54
183a	-7.3015	191a	-1.3254	3.44
186a	-6.8111	191a	-1.3254	1.92
187a	-6.5825	191a	-1.3254	11.79
188a	-6.4695	191a	-1.3254	13.15
189a	-6.2570	191a	-1.3254	7
183b	-7.2782	190b	-1.3201	1.41
185b	-7.2122	190b	-1.3201	2.56
186b	-6.5015	190b	-1.3201	45.29

43 ∆E (eV): 4.26Osc. strength : 7.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
170a	-8.6090	191a	-1.3254	2.2
186a	-6.8111	191a	-1.3254	52.28
169b	-8.5813	189b	-2.8456	8.24
181b	-7.3589	189b	-2.8456	1.74
186b	-6.5015	190b	-1.3201	1.09
188b	-6.0436	192b	-0.9577	25.43
188b	-6.0436	194b	-0.8766	1.63

44 ∆E (eV): 4.26Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	191a	-1.3254	23.16
169b	-8.5813	189b	-2.8456	3.02
188b	-6.0436	192b	-0.9577	61.48
188b	-6.0436	194b	-0.8766	3.72

45 ∆E (eV): 4.30Osc. strength : 3.63E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	191a	-1.3254	1.49
187a	-6.5825	190a	-1.4785	1.29
188a	-6.4695	190a	-1.4785	5.7
169b	-8.5813	189b	-2.8456	8.63
181b	-7.3589	189b	-2.8456	1.23
186b	-6.5015	191b	-1.2997	45.51
186b	-6.5015	195b	-0.7534	3.58
186b	-6.5015	204b		1.43
187b	-6.2881	191b	-1.2997	1.12
188b	-6.0436	191b	-1.2997	3.41

46 ∆E (eV): 4.31Osc. strength : 6.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.8111	191a	-1.3254	13.44
188a	-6.4695	190a	-1.4785	1.08
169b	-8.5813	189b	-2.8456	53.66
171b	-8.0529	189b	-2.8456	2.59
179b	-7.4401	189b	-2.8456	1.48
181b	-7.3589	189b	-2.8456	7.18
186b	-6.5015	191b	-1.2997	8.62

47 ∆E (eV): 4.32Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.5825	191a	-1.3254	34.11
188a	-6.4695	191a	-1.3254	27.9
168b	-8.9349	189b	-2.8456	1.42
186b	-6.5015	190b	-1.3201	31.13

48 ∆E (eV): 4.35Osc. strength : 1.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188b	-6.0436	193b	-0.8948	89.07
188b	-6.0436	197b	-0.5704	1.14

49 ∆E (eV): 4.37Osc. strength : 4.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
169b	-8.5813	189b	-2.8456	1.63
186b	-6.5015	191b	-1.2997	7.84
186b	-6.5015	195b	-0.7534	1.08
187b	-6.2881	192b	-0.9577	1.14
188b	-6.0436	191b	-1.2997	4.14
188b	-6.0436	192b	-0.9577	2
188b	-6.0436	194b	-0.8766	36.77
188b	-6.0436	195b	-0.7534	32.81
188b	-6.0436	204b		1.66

50 ∆E (eV): 4.41Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.4695	192a	-1.0683	1.38
186b	-6.5015	192b	-0.9577	4.83
186b	-6.5015	194b	-0.8766	47.03
186b	-6.5015	195b	-0.7534	33.6
188b	-6.0436	195b	-0.7534	3.5

Final results


Total Energy	-3431.37725236	Eh
Final Single Point Energy	-3431.35430405	Eh
CPCM Dielectric	-0.03116061	Eh
Nuclear Repulsion	7905.11990449	Eh
<S^2>	0.755	(expected value: 0.75)

Report data

This HTML file

Title:	EQ2_Orca_TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485753
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