/workflow/mol_1/comb T4S

JOB |

Atomic coordinates [Å]

97
/workflow/mol_1/comb T4S
C	0.000032	-0.063185	-1.577331
C	-0.000050	-0.065119	-0.045927
C	0.000044	1.367151	0.495837
C	-1.178812	-0.859067	0.501312
C	-2.522573	-0.613459	0.338477
C	-3.486494	-1.475400	0.934727
C	-4.902041	-1.279040	0.812759
C	-5.548811	-0.282668	0.129048
C	-6.975507	-0.102660	0.031351
C	-7.919037	-0.950725	0.665214
C	-9.281404	-0.735230	0.551455
C	-9.765918	0.333559	-0.212846
N	-11.165427	0.551776	-0.329815
C	-11.846017	1.655952	0.141414
C	-11.342483	2.764338	0.830875
C	-12.250888	3.748884	1.207513
C	-13.617014	3.632019	0.912116
C	-14.114014	2.515547	0.231891
C	-13.227457	1.516644	-0.157871
C	-13.368552	0.245731	-0.844436
C	-14.441837	-0.451274	-1.390210
C	-14.203073	-1.682523	-2.009271
C	-12.906371	-2.211032	-2.090169
C	-11.814763	-1.534595	-1.554322
C	-12.063468	-0.308719	-0.927489
C	-8.861543	1.186486	-0.856883
C	-7.499392	0.970657	-0.728111
C	-3.005603	-2.578688	1.688042
C	-1.655915	-2.830010	1.854329
C	-0.720799	-1.966304	1.259439
C	0.720230	-1.966433	1.259513
C	1.655132	-2.830342	1.854428
C	3.004887	-2.579291	1.688233
C	3.486043	-1.476057	0.935030
C	4.901645	-1.279958	0.813155
C	5.548617	-0.283210	0.130195
C	6.975351	-0.103646	0.032235
C	7.499378	0.970371	-0.726132
C	8.861574	1.185701	-0.855284
C	9.765831	0.331548	-0.212713
N	11.165401	0.549120	-0.330250
C	11.846957	1.652207	0.142114
C	11.344545	2.759808	0.833646
C	12.253768	3.743309	1.211047
C	13.619594	3.626176	0.914378
C	14.115467	2.510489	0.232043
C	13.228074	1.512641	-0.158529
C	13.367929	0.242729	-0.847207
C	14.440369	-0.453955	-1.395053
C	14.200414	-1.684080	-2.015885
C	12.903369	-2.211794	-2.096476
C	11.812584	-1.535656	-1.558582
C	12.062482	-0.310901	-0.930037
C	9.281175	-0.737885	0.550584
C	7.918756	-0.952871	0.664717
C	2.522337	-0.613919	0.338726
C	1.178515	-0.859270	0.501437
H	0.890788	0.453427	-1.967953
H	-0.890682	0.453432	-1.968043
H	0.000047	-1.090087	-1.970432
H	-0.890594	1.915800	0.151362
H	0.890746	1.915685	0.151342
H	0.000056	1.370336	1.595404
H	-2.852960	0.246972	-0.248124
H	-5.509657	-2.024438	1.336139
H	-4.951037	0.462627	-0.403424
H	-7.571896	-1.790516	1.268812
H	-9.986616	-1.391765	1.066218
H	-10.279458	2.844309	1.063063
H	-11.890800	4.627587	1.746988
H	-14.303330	4.422869	1.221972
H	-15.181179	2.430631	0.014673
H	-15.454667	-0.045223	-1.339968
H	-15.038028	-2.239275	-2.439813
H	-12.747067	-3.171083	-2.585883
H	-10.802276	-1.935921	-1.618846
H	-9.235959	2.012724	-1.465142
H	-6.803230	1.644151	-1.234301
H	-3.737593	-3.246862	2.150121
H	-1.326651	-3.689491	2.442794
H	1.325652	-3.689764	2.442858
H	3.736712	-3.247635	2.150327
H	5.509103	-2.025868	1.335992
H	4.950986	0.462872	-0.401334
H	6.803301	1.644847	-1.231129
H	9.236115	2.012542	-1.462644
H	10.281741	2.839981	1.066783
H	11.894570	4.621385	1.752134
H	14.306571	4.416195	1.224890
H	15.182410	2.425354	0.013828
H	15.453459	-0.048525	-1.345038
H	15.034698	-2.240562	-2.448076
H	12.743137	-3.170974	-2.593577
H	10.799831	-1.936361	-1.622798
H	9.986335	-1.395371	1.064202
H	7.571479	-1.793166	1.267537
H	2.852933	0.246426	-0.247882

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C2	1.531405
C1	H59	1.101327
C1	H58	1.101326
C1	H60	1.099571
C2	C3	1.531308
C2	C4	1.522926
C2	C57	1.522924
C3	H62	1.101325
C3	H61	1.101324
C3	H63	1.099572
C4	C30	1.417923
C4	C5	1.375693
C5	C6	1.423938
C5	H64	1.092519
C6	C7	1.434297
C6	C28	1.419854
C7	C8	1.370595
C7	H65	1.094871
C8	C9	1.441322
C8	H66	1.093766
C9	C10	1.418184
C9	C27	1.415361
C10	C11	1.383988
C10	H67	1.090911
C11	C12	1.400436
C11	H68	1.092402
C12	N13	1.421241
C12	C26	1.400058
N13	C14	1.380023
N13	C25	1.379907
C14	C19	1.420336
C14	C15	1.399079
C15	C16	1.391541
C15	H69	1.091022
C16	C17	1.402575
C16	H70	1.092161
C17	C18	1.398651
C17	H71	1.092009
C18	C19	1.391296
C18	H72	1.092353
C19	C20	1.451378
C20	C25	1.420407
C20	C21	1.391268
C21	C22	1.398649
C21	H73	1.092349
C22	C23	1.402606
C22	H74	1.092011
C23	C24	1.391513
C23	H75	1.092158
C24	C25	1.399123
C24	H76	1.091034
C26	C27	1.385142
C26	H77	1.092170
C27	H78	1.092915
C28	C29	1.382921
C28	H79	1.093519
C29	C30	1.405106
C29	H80	1.092435
C30	C31	1.441029
C31	C57	1.417926
C31	C32	1.405099
C32	C33	1.382927
C32	H81	1.092434
C33	C34	1.419842
C33	H82	1.093518
C34	C35	1.434307
C34	C56	1.423935
C35	C36	1.370589
C35	H83	1.094872
C36	C37	1.441322
C36	H84	1.093766
C37	C55	1.418178
C37	C38	1.415358
C38	C39	1.385144
C38	H85	1.092915
C39	C40	1.400056
C39	H86	1.092169
C40	N41	1.421249
C40	C54	1.400429
N41	C42	1.380017
N41	C53	1.379904
C42	C47	1.420334
C42	C43	1.399076
C43	C44	1.391543
C43	H87	1.091024
C44	C45	1.402574
C44	H88	1.092161
C45	C46	1.398652
C45	H89	1.092010
C46	C47	1.391299
C46	H90	1.092352
C47	C48	1.451383
C48	C53	1.420408
C48	C49	1.391270
C49	C50	1.398649
C49	H91	1.092349
C50	C51	1.402606
C50	H92	1.092012
C51	C52	1.391512
C51	H93	1.092158
C52	C53	1.399122
C52	H94	1.091035
C54	C55	1.383991
C54	H95	1.092402
C55	H96	1.090912
C56	C57	1.375692
C56	H97	1.092518

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	0.00028	-0.00555	-0.00527
y	2.99832	-2.44652	0.55180
z	-2.28505	1.94878	-0.33627
μ [Debye]			1.64254

Frontier 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		NaN	0.00	0	0.0000
1	singlet	NaN	2.74	22115	452.189	2.60	6.23	-8.49E-04	9.00E-05	6.23
2	singlet	NaN	2.96	23910	418.236	1.58E-02	5.29E-04	-3.97E-01	2.45E-01	4.67E-01
3	singlet	NaN	3.19	25694	389.196	8.74E-01	-3.34	1.00E-05	-5.00E-05	3.34
4	singlet	NaN	3.43	27662	361.504	1.57E-02	-1.10E-04	-3.65E-01	2.31E-01	4.32E-01
5	singlet	NaN	3.45	27803	359.677	3.61E-06	1.72E-03	5.81E-03	2.44E-03	6.32E-03

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.74Osc. strength : 2.60

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-5.9525	192a	-2.4278	2
190a	-5.7822	193a	-1.6812	3.24
191a	-5.5342	192a	-2.4278	93.19

2 singlet∆E (eV): 2.96Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-5.9525	193a	-1.6812	4.56
190a	-5.7822	192a	-2.4278	94.24

3 singlet∆E (eV): 3.19Osc. strength : 8.74E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5306	193a	-1.6812	1.02
189a	-5.9525	192a	-2.4278	93.16
190a	-5.7822	193a	-1.6812	1.62
191a	-5.5342	192a	-2.4278	2.44

4 singlet∆E (eV): 3.43Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5306	192a	-2.4278	23.49
191a	-5.5342	193a	-1.6812	73.71

5 singlet∆E (eV): 3.45Osc. strength : 3.61E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.2478	192a	-2.4278	95.43
188a	-6.2478	193a	-1.6812	4.12

Report data

This HTML file

Title:	/workflow/mol_1/comb T4S
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/22
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C55H40N2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO