/campaign/mol_2/comb T1S

JOB |

Atomic coordinates [Å]

80
/campaign/mol_2/comb T1S
C	-3.767307	0.625592	0.437353
C	-2.863697	-0.223950	-0.174325
C	-1.462743	-0.143604	-0.118005
C	-0.719894	0.867028	0.604240
N	0.572288	0.960019	0.668016
C	1.390682	0.059291	0.022486
C	2.774403	0.270003	0.169299
C	3.786517	-0.494959	-0.378510
C	5.196858	-0.264091	-0.216721
C	5.738472	0.796182	0.545764
C	7.105837	0.965693	0.670110
C	7.993449	0.088281	0.026614
N	9.380035	0.265098	0.149403
C	10.296442	-0.720272	0.510538
C	10.074841	-2.049756	0.876204
C	11.181848	-2.817883	1.223863
C	12.478746	-2.281066	1.217819
C	12.691357	-0.951263	0.872317
C	11.596018	-0.158474	0.518324
C	11.452360	1.230142	0.141514
C	12.360964	2.275764	-0.044634
C	11.886703	3.518137	-0.450310
C	10.516855	3.717731	-0.682231
C	9.592005	2.693268	-0.504600
C	10.071425	1.453180	-0.077304
C	7.477458	-0.966866	-0.738548
C	6.108021	-1.138970	-0.849378
C	0.788968	-1.012678	-0.742407
N	1.405718	-1.963960	-1.425591
S	0.238659	-2.919211	-2.100469
N	-1.088204	-2.121400	-1.535123
C	-0.650011	-1.107821	-0.808685
C	-5.198696	0.520770	0.362419
C	-5.999812	1.456009	1.055731
C	-7.382499	1.394607	1.023542
C	-8.025631	0.394532	0.279841
N	-9.424903	0.327801	0.236192
C	-10.282336	1.389268	-0.049879
C	-9.980759	2.708183	-0.395548
C	-11.043508	3.565418	-0.664807
C	-12.374765	3.125738	-0.601748
C	-12.668390	1.805897	-0.277793
C	-11.618825	0.925116	-0.002398
C	-11.561233	-0.481293	0.329517
C	-12.535958	-1.461382	0.535854
C	-12.137318	-2.747715	0.881659
C	-10.776731	-3.055790	1.034953
C	-9.787080	-2.097804	0.836053
C	-10.192118	-0.813139	0.467699
C	-7.248367	-0.540352	-0.423642
C	-5.867810	-0.481780	-0.378666
H	-3.386829	1.456704	1.037869
H	-3.241839	-1.058483	-0.772491
H	-1.283792	1.631787	1.151599
H	3.009530	1.140088	0.788651
H	3.495217	-1.352251	-0.989987
H	5.071534	1.487992	1.063285
H	7.506416	1.772188	1.287014
H	9.069866	-2.473451	0.899471
H	11.033755	-3.861260	1.512091
H	13.324911	-2.913346	1.494892
H	13.698451	-0.527843	0.881539
H	13.428700	2.114515	0.121334
H	12.584376	4.345064	-0.598563
H	10.165518	4.697320	-1.014781
H	8.531754	2.855543	-0.703530
H	8.163489	-1.636780	-1.259951
H	5.714203	-1.960033	-1.453591
H	-5.511004	2.235457	1.645976
H	-7.980620	2.108694	1.592253
H	-8.949611	3.057290	-0.464672
H	-10.832564	4.602447	-0.936199
H	-13.184317	3.826002	-0.817994
H	-13.703463	1.457966	-0.244181
H	-13.595444	-1.216002	0.431745
H	-12.887302	-3.524620	1.044319
H	-10.484159	-4.068562	1.321788
H	-8.733792	-2.345349	0.974820
H	-7.745786	-1.302698	-1.025869
H	-5.292193	-1.216254	-0.944500

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C33	1.437177
C1	C2	1.382889
C1	H52	1.093677
C2	C3	1.404386
C2	H53	1.094184
C3	C4	1.447356
C3	C32	1.437806
C4	N5	1.297093
C4	H54	1.096558
N5	C6	1.377603
C6	C28	1.447839
C6	C7	1.407351
C7	C8	1.381896
C7	H55	1.093586
C8	C9	1.438241
C8	H56	1.092570
C9	C10	1.413827
C9	C27	1.412758
C10	C11	1.383432
C10	H57	1.091437
C11	C12	1.404206
C11	H58	1.091544
C12	N13	1.403197
C12	C26	1.401804
N13	C14	1.393260
N13	C25	1.393182
C14	C19	1.415830
C14	C15	1.396548
C15	C16	1.391528
C15	H59	1.090887
C16	C17	1.403622
C16	H60	1.092539
C17	C18	1.390306
C17	H61	1.092036
C18	C19	1.397710
C18	H62	1.092524
C19	C20	1.445987
C20	C25	1.415842
C20	C21	1.397690
C21	C22	1.390319
C21	H63	1.092523
C22	C23	1.403606
C22	H64	1.092032
C23	C24	1.391555
C23	H65	1.092530
C24	C25	1.396511
C24	H66	1.090889
C26	C27	1.384652
C26	H67	1.091460
C27	H68	1.092845
C28	C32	1.443643
C28	N29	1.323653
N29	S30	1.652269
S30	N31	1.648237
N31	C32	1.321767
C33	C51	1.414930
C33	C34	1.413202
C34	C35	1.384424
C34	H69	1.093097
C35	C36	1.402448
C35	H70	1.091376
C36	C50	1.404648
C36	N37	1.401542
N37	C49	1.394259
N37	C38	1.394181
C38	C43	1.415590
C38	C39	1.396414
C39	C40	1.391685
C39	H71	1.090835
C40	C41	1.403403
C40	H72	1.092511
C41	C42	1.390375
C41	H73	1.092019
C42	C43	1.397571
C42	H74	1.092503
C43	C44	1.446192
C44	C49	1.415518
C44	C45	1.397583
C45	C46	1.390377
C45	H75	1.092502
C46	C47	1.403427
C46	H76	1.092024
C47	C48	1.391656
C47	H77	1.092511
C48	C49	1.396461
C48	H78	1.090848
C50	C51	1.382531
C50	H79	1.091455
C51	H80	1.091309

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82848	0.72760	-1.10088
y	8.88761	-8.13255	0.75506
z	6.31397	-5.75990	0.55408
μ [Debye]			3.67381

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	1.92	15473	646.273	1.60	-5.84	3.61E-02	3.98E-02	5.84
2	singlet	NaN	2.26	18220	548.854	1.74E-02	4.29E-01	2.93E-01	2.10E-01	5.61E-01
3	singlet	NaN	2.57	20735	482.289	5.48E-02	-9.31E-01	4.16E-02	2.97E-02	9.33E-01
4	singlet	NaN	2.63	21231	471.021	2.57E-05	-3.13E-03	1.83E-02	-7.21E-03	2.00E-02
5	singlet	NaN	2.65	21343	468.547	2.17E-05	2.23E-03	-1.69E-02	6.59E-03	1.84E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 1.92Osc. strength : 1.60

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.1993	175a	-3.3558	4.42
172a	-6.1993	176a	-1.8268	1.01
174a	-5.4310	175a	-3.3558	89.83
174a	-5.4310	176a	-1.8268	2.03

2 singlet∆E (eV): 2.26Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173a	-5.9400	175a	-3.3558	97.73

3 singlet∆E (eV): 2.57Osc. strength : 5.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.1993	175a	-3.3558	87.65
174a	-5.4310	175a	-3.3558	1.84
174a	-5.4310	176a	-1.8268	6.5

4 singlet∆E (eV): 2.63Osc. strength : 2.57E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
170a	-6.3550	175a	-3.3558	99.56

5 singlet∆E (eV): 2.65Osc. strength : 2.17E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-6.3461	175a	-3.3558	99.58

Report data

This HTML file

Title:	/campaign/mol_2/comb T1S
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/52
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C45H29N5S
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO