/workflow/mol_1/comb T1S

JOB |

Atomic coordinates [Å]

97
/workflow/mol_1/comb T1S
C	-0.000082	0.095356	-1.554021
C	-0.000153	-0.071069	-0.029897
C	-0.000150	1.296301	0.663678
C	-1.177672	-0.919112	0.429546
C	-2.514758	-0.666602	0.296875
C	-3.479416	-1.599222	0.804936
C	-4.880151	-1.402282	0.708573
C	-5.526706	-0.321814	0.131540
C	-6.945480	-0.127201	0.044396
C	-7.896600	-1.039962	0.564037
C	-9.255300	-0.802258	0.462312
C	-9.733453	0.352810	-0.176587
N	-11.114167	0.588181	-0.282478
C	-11.770190	1.757407	0.092549
C	-11.257197	2.915357	0.681557
C	-12.150738	3.938624	0.983261
C	-13.523453	3.816662	0.715819
C	-14.032393	2.654008	0.147834
C	-13.155295	1.611588	-0.165282
C	-13.337834	0.289726	-0.722363
C	-14.453088	-0.414468	-1.185309
C	-14.277202	-1.693715	-1.701073
C	-12.997248	-2.266382	-1.768265
C	-11.871305	-1.586016	-1.314516
C	-12.055583	-0.309364	-0.778627
C	-8.810698	1.268290	-0.705114
C	-7.452051	1.033586	-0.588471
C	-2.988344	-2.783978	1.441848
C	-1.647299	-3.044069	1.578023
C	-0.709007	-2.108604	1.071198
C	0.708501	-2.108648	1.071248
C	1.646697	-3.044096	1.578317
C	2.987756	-2.784068	1.442307
C	3.478969	-1.599420	0.805244
C	4.879679	-1.402743	0.708670
C	5.526396	-0.323289	0.129777
C	6.945160	-0.128696	0.043048
C	7.452075	1.029098	-0.595037
C	8.810775	1.263347	-0.711905
C	9.733273	0.350526	-0.178337
N	11.114020	0.585446	-0.284553
C	11.769817	1.756451	0.085338
C	11.256402	2.917444	0.667944
C	12.149792	3.942075	0.965446
C	13.522773	3.818554	0.700102
C	14.032119	2.652963	0.138540
C	13.155178	1.609125	-0.170242
C	13.338135	0.284437	-0.720435
C	14.453793	-0.422218	-1.178624
C	14.278289	-1.704020	-1.688143
C	12.998324	-2.276839	-1.753842
C	11.871988	-1.594040	-1.304752
C	12.055863	-0.314743	-0.775067
C	9.254774	-0.801366	0.466046
C	7.896037	-1.038662	0.568071
C	2.514392	-0.666694	0.297160
C	1.177289	-0.919180	0.429631
H	0.891334	0.651666	-1.883104
H	-0.891291	0.651956	-1.883174
H	-0.000218	-0.883539	-2.055183
H	-0.891375	1.876101	0.377416
H	0.891196	1.876016	0.377621
H	-0.000278	1.180925	1.757341
H	-2.854593	0.247220	-0.195410
H	-5.494334	-2.197656	1.142020
H	-4.919540	0.475291	-0.307152
H	-7.559249	-1.944035	1.073985
H	-9.969335	-1.505000	0.896373
H	-10.194416	3.014083	0.907704
H	-11.773059	4.854942	1.443201
H	-14.195743	4.640767	0.964215
H	-15.102559	2.551371	-0.047105
H	-15.446509	0.038699	-1.146044
H	-15.139056	-2.257392	-2.064810
H	-12.878687	-3.267208	-2.190302
H	-10.879009	-2.034052	-1.385450
H	-9.175376	2.157273	-1.223305
H	-6.745411	1.753587	-1.009780
H	-3.720713	-3.497381	1.829513
H	-1.306139	-3.957640	2.070172
H	1.305435	-3.957605	2.070511
H	3.720054	-3.497460	1.830129
H	5.493793	-2.197652	1.143066
H	4.919351	0.472501	-0.311459
H	6.745667	1.746934	-1.020412
H	9.175697	2.149787	-1.234266
H	10.193403	3.017523	0.892465
H	11.771760	4.860757	1.420351
H	14.194930	4.643798	0.945054
H	15.102474	2.549152	-0.054732
H	15.447226	0.031028	-1.140579
H	15.140456	-2.269639	-2.048102
H	12.880070	-3.279755	-2.170976
H	10.879710	-2.042305	-1.374533
H	9.968552	-1.501794	0.904249
H	7.558424	-1.939945	1.082762
H	2.854334	0.247304	-0.194722

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C2	1.533183
C1	H58	1.101090
C1	H59	1.101090
C1	H60	1.099727
C2	C3	1.533215
C2	C57	1.522113
C2	C4	1.522109
C3	H61	1.101089
C3	H62	1.101088
C3	H63	1.099732
C4	C30	1.430474
C4	C5	1.367173
C5	C6	1.434737
C5	H64	1.092201
C6	C28	1.431941
C6	C7	1.417790
C7	C8	1.385067
C7	H65	1.094403
C8	C9	1.434708
C8	H66	1.093836
C9	C10	1.416965
C9	C27	1.415825
C10	C11	1.383082
C10	H67	1.091421
C11	C12	1.403925
C11	H68	1.091834
C12	N13	1.404629
C12	C26	1.403183
N13	C14	1.392157
N13	C25	1.392126
C14	C19	1.416424
C14	C15	1.396761
C15	C16	1.391588
C15	H69	1.091051
C16	C17	1.403833
C16	H70	1.092623
C17	C18	1.390464
C17	H71	1.092165
C18	C19	1.397849
C18	H72	1.092607
C19	C20	1.446022
C20	C25	1.416419
C20	C21	1.397855
C21	C22	1.390475
C21	H73	1.092606
C22	C23	1.403832
C22	H74	1.092167
C23	C24	1.391594
C23	H75	1.092623
C24	C25	1.396773
C24	H76	1.091063
C26	C27	1.383695
C26	H77	1.091697
C27	H78	1.093272
C28	C29	1.372805
C28	H79	1.093431
C29	C30	1.418576
C29	H80	1.092343
C30	C31	1.417508
C31	C57	1.430478
C31	C32	1.418589
C32	C33	1.372790
C32	H81	1.092343
C33	C34	1.431967
C33	H82	1.093432
C34	C56	1.434760
C34	C35	1.417744
C35	C36	1.385128
C35	H83	1.094402
C36	C37	1.434671
C36	H84	1.093835
C37	C55	1.416988
C37	C38	1.415840
C38	C39	1.383689
C38	H85	1.093272
C39	C40	1.403189
C39	H86	1.091698
C40	N41	1.404611
C40	C54	1.403939
N41	C42	1.392172
N41	C53	1.392125
C42	C47	1.416422
C42	C43	1.396757
C43	C44	1.391590
C43	H87	1.091051
C44	C45	1.403831
C44	H88	1.092622
C45	C46	1.390463
C45	H89	1.092165
C46	C47	1.397845
C46	H90	1.092607
C47	C48	1.446023
C48	C53	1.416412
C48	C49	1.397852
C49	C50	1.390477
C49	H91	1.092606
C50	C51	1.403833
C50	H92	1.092166
C51	C52	1.391592
C51	H93	1.092623
C52	C53	1.396774
C52	H94	1.091067
C54	C55	1.383071
C54	H95	1.091833
C55	H96	1.091421
C56	C57	1.367166
C56	H97	1.092200

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	0.00027	0.00173	0.00200
y	3.23406	-2.85815	0.37591
z	-1.91110	1.72469	-0.18640
μ [Debye]			1.06651

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	2.56	20624	484.877	3.45	7.42	-6.59E-04	-7.50E-04	7.42
2	singlet	NaN	2.94	23746	421.130	2.19E-02	-1.60E-04	4.95E-01	-2.43E-01	5.52E-01
3	singlet	NaN	3.27	26351	379.491	3.83E-01	-2.18	4.49E-04	2.30E-04	2.18
4	singlet	NaN	3.32	26745	373.909	5.42E-02	7.90E-04	-7.32E-01	3.61E-01	8.16E-01
5	singlet	NaN	3.45	27833	359.288	3.22E-05	4.17E-03	1.64E-02	9.73E-03	1.94E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.56Osc. strength : 3.45

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.0379	192a	-2.4621	1.63
190a	-5.7611	193a	-1.6300	2.27
191a	-5.3039	192a	-2.4621	94.33

2 singlet∆E (eV): 2.94Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.0379	193a	-1.6300	3.02
190a	-5.7611	192a	-2.4621	91.06
191a	-5.3039	193a	-1.6300	5.11

3 singlet∆E (eV): 3.27Osc. strength : 3.83E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5201	193a	-1.6300	1.24
189a	-6.0379	192a	-2.4621	94.75
191a	-5.3039	192a	-2.4621	1.51

4 singlet∆E (eV): 3.32Osc. strength : 5.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5201	192a	-2.4621	23.02
190a	-5.7611	192a	-2.4621	3.15
191a	-5.3039	193a	-1.6300	70.55

5 singlet∆E (eV): 3.45Osc. strength : 3.22E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.2817	192a	-2.4621	8.65
188a	-6.2817	192a	-2.4621	87.71
188a	-6.2817	193a	-1.6300	2.94

Report data

This HTML file

Title:	/workflow/mol_1/comb T1S
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/16
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C55H40N2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO