/campaign/mol_2/comb T4T

JOB |

Atomic coordinates [Å]

80
/campaign/mol_2/comb T4T
C	-3.804563	0.677417	0.566572
C	-2.878809	-0.156183	-0.074004
C	-1.458286	-0.056807	0.007650
C	-0.737731	0.901470	0.745463
N	0.588377	0.998936	0.816908
C	1.372564	0.137276	0.151352
C	2.787883	0.344288	0.297903
C	3.767386	-0.398172	-0.283727
C	5.195694	-0.194694	-0.146125
C	5.770032	0.823143	0.641643
C	7.144102	0.965879	0.737209
C	7.997547	0.101295	0.035228
N	9.391533	0.251184	0.127170
C	10.297853	-0.758012	0.440305
C	10.060721	-2.092148	0.778399
C	11.161615	-2.888786	1.076619
C	12.467665	-2.375878	1.048365
C	12.696746	-1.042140	0.729697
C	11.607999	-0.220469	0.425569
C	11.480044	1.178672	0.084358
C	12.401254	2.212829	-0.102136
C	11.937901	3.472276	-0.465553
C	10.566216	3.700988	-0.654650
C	9.628604	2.688842	-0.475633
C	10.097554	1.430704	-0.091523
C	7.445767	-0.912585	-0.756262
C	6.068873	-1.057728	-0.835591
C	0.771446	-0.903061	-0.643465
N	1.405343	-1.845198	-1.365932
S	0.219471	-2.755582	-2.063136
N	-1.115606	-1.987499	-1.473877
C	-0.647011	-0.988213	-0.707570
C	-5.214961	0.563523	0.462534
C	-6.059774	1.464795	1.172269
C	-7.433879	1.382328	1.099078
C	-8.039268	0.392974	0.299054
N	-9.443004	0.305884	0.217590
C	-10.296916	1.338087	-0.144886
C	-9.987784	2.644697	-0.532849
C	-11.046088	3.482554	-0.870705
C	-12.374565	3.033805	-0.832805
C	-12.675029	1.723615	-0.462829
C	-11.632888	0.863818	-0.117804
C	-11.569268	-0.527511	0.280352
C	-12.528921	-1.515865	0.496090
C	-12.113507	-2.781572	0.907528
C	-10.754110	-3.059256	1.114086
C	-9.776690	-2.090752	0.907634
C	-10.197939	-0.829255	0.477719
C	-7.232725	-0.506675	-0.417006
C	-5.857049	-0.430675	-0.336857
H	-3.434379	1.486461	1.202673
H	-3.233935	-0.972346	-0.706041
H	-1.289635	1.651056	1.323417
H	3.025408	1.192707	0.945422
H	3.454997	-1.230390	-0.920622
H	5.126855	1.504178	1.201976
H	7.574919	1.740850	1.373754
H	9.048697	-2.497427	0.817208
H	11.001536	-3.936236	1.342491
H	13.308649	-3.030473	1.286380
H	13.711785	-0.638367	0.720916
H	13.470025	2.029939	0.030887
H	12.645795	4.290408	-0.613672
H	10.223520	4.694166	-0.953986
H	8.566163	2.873501	-0.640219
H	8.106144	-1.572730	-1.321288
H	5.644388	-1.848222	-1.459342
H	-5.599297	2.230640	1.801407
H	-8.061933	2.067493	1.671667
H	-8.954752	2.992565	-0.577634
H	-10.834467	4.509473	-1.176796
H	-13.181170	3.717974	-1.104333
H	-13.709980	1.374505	-0.448522
H	-13.589699	-1.300608	0.349048
H	-12.854385	-3.565407	1.078224
H	-10.453739	-4.054800	1.448300
H	-8.721621	-2.306688	1.081855
H	-7.705223	-1.257509	-1.053597
H	-5.255144	-1.135883	-0.910654

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C33	1.418809
C1	C2	1.400802
C1	H52	1.093715
C2	C3	1.426334
C2	H53	1.091653
C3	C32	1.427314
C3	C4	1.407786
C4	N5	1.331603
C4	H54	1.095677
N5	C6	1.341779
C6	C28	1.440617
C6	C7	1.437866
C7	C8	1.359767
C7	H55	1.093396
C8	C9	1.449276
C8	H56	1.093530
C9	C10	1.409409
C9	C27	1.408060
C10	C11	1.384765
C10	H57	1.091539
C11	C12	1.403086
C11	H58	1.091500
C12	N13	1.405033
C12	C26	1.399596
N13	C14	1.392101
N13	C25	1.391963
C14	C19	1.416210
C14	C15	1.396588
C15	C16	1.391235
C15	H59	1.090848
C16	C17	1.403438
C16	H60	1.092458
C17	C18	1.390282
C17	H61	1.091971
C18	C19	1.397500
C18	H62	1.092435
C19	C20	1.445819
C20	C25	1.416239
C20	C21	1.397458
C21	C22	1.390315
C21	H63	1.092435
C22	C23	1.403420
C22	H64	1.091968
C23	C24	1.391259
C23	H65	1.092449
C24	C25	1.396555
C24	H66	1.090857
C26	C27	1.386794
C26	H67	1.091395
C27	H68	1.092764
C28	C32	1.422456
C28	N29	1.345885
N29	S30	1.649601
S30	N31	1.649123
N31	C32	1.343644
C33	C51	1.428192
C33	C34	1.424684
C34	C35	1.378522
C34	H69	1.092873
C35	C36	1.409026
C35	H70	1.091678
C36	N37	1.408792
C36	C50	1.404501
N37	C49	1.387852
N37	C38	1.387803
C38	C43	1.417916
C38	C39	1.397608
C39	C40	1.391459
C39	H71	1.090950
C40	C41	1.402734
C40	H72	1.092263
C41	C42	1.394187
C41	H73	1.091983
C42	C43	1.394400
C42	H74	1.092340
C43	C44	1.448576
C44	C49	1.417937
C44	C45	1.394389
C45	C46	1.394225
C45	H75	1.092340
C46	C47	1.402760
C46	H76	1.091987
C47	C48	1.391392
C47	H77	1.092259
C48	C49	1.397731
C48	H78	1.090941
C50	C51	1.380103
C50	H79	1.091904
C51	H80	1.090344

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74937	0.74336	-1.00601
y	8.28340	-7.96504	0.31837
z	5.94235	-5.70477	0.23758
μ [Debye]			2.74920

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	1.99	16016	624.398	1.23	-5.04	3.98E-02	4.33E-02	5.04
2	singlet	NaN	2.30	18512	540.187	2.07E-02	-5.47E-01	-2.19E-01	-1.45E-01	6.07E-01
3	singlet	NaN	2.61	21048	475.101	4.37E-02	8.24E-01	-5.11E-02	-4.08E-02	8.27E-01
4	singlet	NaN	2.70	21798	458.752	1.99E-05	-1.26E-03	1.63E-02	-5.53E-03	1.73E-02
5	singlet	NaN	2.71	21850	457.675	1.20E-05	-3.96E-03	1.20E-02	-4.64E-03	1.34E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 1.99Osc. strength : 1.23

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.2162	176a	-1.9791	1.17
174a	-5.5601	175a	-3.2780	94.31
174a	-5.5601	176a	-1.9791	1.35

2 singlet∆E (eV): 2.30Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173a	-5.9134	175a	-3.2780	98.34

3 singlet∆E (eV): 2.61Osc. strength : 4.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.2162	175a	-3.2780	89.73
174a	-5.5601	176a	-1.9791	6.69

4 singlet∆E (eV): 2.70Osc. strength : 1.99E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-6.3333	175a	-3.2780	99.58

5 singlet∆E (eV): 2.71Osc. strength : 1.20E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
170a	-6.3347	175a	-3.2780	99.39

TRIPLET

1 triplet∆E (eV): 1.14Osc. strength : 1.23

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
163a	-7.9472	175a	-3.2780	1.22
172a	-6.2162	175a	-3.2780	15.1
174a	-5.5601	175a	-3.2780	78.26
174a	-5.5601	176a	-1.9791	1.42

2 triplet∆E (eV): 2.05Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
169a	-7.1033	175a	-3.2780	9.61
173a	-5.9134	175a	-3.2780	77.08
174a	-5.5601	176a	-1.9791	3.99
174a	-5.5601	177a	-1.4421	5.15

3 triplet∆E (eV): 2.31Osc. strength : 4.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
163a	-7.9472	175a	-3.2780	3.43
172a	-6.2162	175a	-3.2780	74.35
173a	-5.9134	177a	-1.4421	1.17
174a	-5.5601	175a	-3.2780	14.22
174a	-5.5601	176a	-1.9791	4.32

4 triplet∆E (eV): 2.37Osc. strength : 1.99E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
157a	-9.0446	175a	-3.2780	1.09
163a	-7.9472	175a	-3.2780	1.38
169a	-7.1033	175a	-3.2780	2.45
169a	-7.1033	176a	-1.9791	2.08
169a	-7.1033	177a	-1.4421	1.37
172a	-6.2162	175a	-3.2780	2.85
172a	-6.2162	176a	-1.9791	10.29
172a	-6.2162	177a	-1.4421	1.08
173a	-5.9134	175a	-3.2780	11.58
174a	-5.5601	175a	-3.2780	4.71

Warning: Σc²_i < 50 %

5 triplet∆E (eV): 2.69Osc. strength : 1.20E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-6.3333	175a	-3.2780	98.83

Report data

This HTML file

Title:	/campaign/mol_2/comb T4T
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/59
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C45H29N5S
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO