/campaign/mol_2/comb S1T

JOB |

Atomic coordinates [Å]

80
/campaign/mol_2/comb S1T
C	-3.767045	0.673399	0.452246
C	-2.866995	-0.158949	-0.143822
C	-1.436299	-0.077755	-0.086906
C	-0.714932	0.912830	0.613363
N	0.601793	1.000644	0.674586
C	1.374143	0.095371	0.034034
C	2.791650	0.290149	0.172339
C	3.775184	-0.479257	-0.371988
C	5.196214	-0.257456	-0.214843
C	5.747003	0.797878	0.546496
C	7.114894	0.963810	0.664892
C	7.994543	0.079793	0.019974
N	9.384063	0.250514	0.139180
C	10.294514	-0.736694	0.501020
C	10.061910	-2.064535	0.868284
C	11.163849	-2.839496	1.216744
C	12.462438	-2.309237	1.211655
C	12.685792	-0.978137	0.867310
C	11.597816	-0.180794	0.511772
C	11.458563	1.210694	0.137039
C	12.365962	2.254179	-0.046330
C	11.889624	3.498761	-0.451857
C	10.521647	3.699899	-0.687868
C	9.596695	2.674890	-0.514309
C	10.077195	1.435317	-0.084452
C	7.471932	-0.973879	-0.741617
C	6.100375	-1.135349	-0.850312
C	0.778965	-0.966853	-0.717818
N	1.405925	-1.934842	-1.402002
S	0.214754	-2.874934	-2.069446
N	-1.119842	-2.072670	-1.498430
C	-0.653399	-1.051446	-0.776941
C	-5.203839	0.553855	0.369293
C	-6.018415	1.481003	1.056847
C	-7.400161	1.410332	1.015815
C	-8.028852	0.399890	0.274160
N	-9.428487	0.319277	0.226591
C	-10.293204	1.372685	-0.055500
C	-9.996808	2.693314	-0.402027
C	-11.064760	3.545488	-0.666746
C	-12.391622	3.096584	-0.601532
C	-12.680117	1.771443	-0.281132
C	-11.627418	0.898763	-0.008759
C	-11.556756	-0.510693	0.317325
C	-12.517660	-1.499984	0.522008
C	-12.100207	-2.784415	0.865316
C	-10.737704	-3.077771	1.020002
C	-9.759852	-2.107139	0.824195
C	-10.182973	-0.827961	0.454357
C	-7.240138	-0.531696	-0.421404
C	-5.861273	-0.455300	-0.373213
H	-3.400851	1.510968	1.053430
H	-3.228045	-1.000357	-0.743744
H	-1.266405	1.686382	1.160275
H	3.033104	1.161413	0.788571
H	3.469409	-1.335555	-0.979176
H	5.084166	1.489829	1.068803
H	7.520439	1.767191	1.282934
H	9.052982	-2.478005	0.892263
H	11.010034	-3.881521	1.505788
H	13.304713	-2.945889	1.490276
H	13.695814	-0.562364	0.881326
H	13.433846	2.094834	0.119313
H	12.588053	4.325384	-0.597741
H	10.172177	4.679567	-1.021268
H	8.536924	2.832834	-0.717865
H	8.151569	-1.646973	-1.267667
H	5.699808	-1.951687	-1.456022
H	-5.539916	2.263239	1.651304
H	-8.006417	2.118636	1.583450
H	-8.966715	3.043541	-0.476130
H	-10.861269	4.583697	-0.937895
H	-13.205878	3.791877	-0.815550
H	-13.713642	1.419426	-0.250901
H	-13.580559	-1.269405	0.421567
H	-12.841217	-3.570006	1.026540
H	-10.434179	-4.086984	1.306573
H	-8.703471	-2.337364	0.966628
H	-7.725658	-1.299323	-1.026863
H	-5.274163	-1.181512	-0.937476

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C33	1.444143
C1	C2	1.363155
C1	H52	1.094094
C2	C3	1.434128
C2	H53	1.094637
C3	C32	1.427289
C3	C4	1.411384
C4	N5	1.321069
C4	H54	1.096183
N5	C6	1.351425
C6	C7	1.437495
C6	C28	1.431027
C7	C8	1.362210
C7	H55	1.094140
C8	C9	1.446795
C8	H56	1.093354
C9	C10	1.413059
C9	C27	1.411391
C10	C11	1.382996
C10	H57	1.091308
C11	C12	1.403990
C11	H58	1.091725
C12	N13	1.405034
C12	C26	1.401202
N13	C14	1.390837
N13	C25	1.390756
C14	C19	1.416946
C14	C15	1.397193
C15	C16	1.391495
C15	H59	1.090627
C16	C17	1.402688
C16	H60	1.092255
C17	C18	1.392942
C17	H61	1.091963
C18	C19	1.394939
C18	H62	1.092341
C19	C20	1.447776
C20	C25	1.416930
C20	C21	1.394940
C21	C22	1.392959
C21	H63	1.092339
C22	C23	1.402683
C22	H64	1.091966
C23	C24	1.391511
C23	H65	1.092261
C24	C25	1.397211
C24	H66	1.090640
C26	C27	1.385300
C26	H67	1.091646
C27	H68	1.092587
C28	C32	1.436077
C28	N29	1.340966
N29	S30	1.657752
S30	N31	1.658564
N31	C32	1.334546
C33	C51	1.414895
C33	C34	1.412752
C34	C35	1.384160
C34	H69	1.092810
C35	C36	1.402247
C35	H70	1.091536
C36	C50	1.404896
C36	N37	1.402761
N37	C49	1.391863
N37	C38	1.391754
C38	C43	1.416656
C38	C39	1.397137
C39	C40	1.391689
C39	H71	1.090524
C40	C41	1.402259
C40	H72	1.092158
C41	C42	1.393515
C41	H73	1.091902
C42	C43	1.394250
C42	H74	1.092247
C43	C44	1.448410
C44	C49	1.416586
C44	C45	1.394248
C45	C46	1.393517
C45	H75	1.092250
C46	C47	1.402284
C46	H76	1.091898
C47	C48	1.391640
C47	H77	1.092136
C48	C49	1.397179
C48	H78	1.090519
C50	C51	1.381820
C50	H79	1.091587
C51	H80	1.091089

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78108	0.86462	-0.91646
y	8.69064	-8.28995	0.40069
z	6.21296	-5.92065	0.29231
μ [Debye]			2.64872

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	1.95	15760	634.525	1.19	-5.00	2.10E-02	2.51E-02	5.00
2	singlet	NaN	2.27	18273	547.268	1.24E-02	3.38E-01	2.66E-01	1.94E-01	4.72E-01
3	singlet	NaN	2.62	21167	472.439	7.21E-02	-1.05	3.11E-02	2.05E-02	1.05
4	singlet	NaN	2.69	21661	461.671	1.60E-05	1.77E-03	-1.42E-02	6.11E-03	1.54E-02
5	singlet	NaN	2.72	21906	456.497	1.41E-05	3.31E-03	-1.31E-02	5.49E-03	1.44E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 1.95Osc. strength : 1.19

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
174a	-5.5613	175a	-3.3065	95.29

2 singlet∆E (eV): 2.27Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173a	-5.9039	175a	-3.3065	98.44

3 singlet∆E (eV): 2.62Osc. strength : 7.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.2494	175a	-3.3065	92.38
174a	-5.5613	176a	-1.8663	3.82

4 singlet∆E (eV): 2.69Osc. strength : 1.60E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-6.3481	175a	-3.3065	99.6

5 singlet∆E (eV): 2.72Osc. strength : 1.41E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
170a	-6.3569	175a	-3.3065	99.62

TRIPLET

1 triplet∆E (eV): 1.13Osc. strength : 1.19

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
163a	-7.9207	175a	-3.3065	1.53
172a	-6.2494	175a	-3.3065	16.53
174a	-5.5613	175a	-3.3065	77.7

2 triplet∆E (eV): 2.04Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
169a	-7.1259	175a	-3.3065	7.51
173a	-5.9039	175a	-3.3065	85.78
174a	-5.5613	177a	-1.3830	3.62

3 triplet∆E (eV): 2.29Osc. strength : 7.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
163a	-7.9207	175a	-3.3065	3.58
172a	-6.2494	175a	-3.3065	74.23
174a	-5.5613	175a	-3.3065	17.65
174a	-5.5613	176a	-1.8663	1.7

4 triplet∆E (eV): 2.51Osc. strength : 1.60E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
157a	-9.0472	175a	-3.3065	1.55
163a	-7.9207	175a	-3.3065	2.4
169a	-7.1259	175a	-3.3065	2.2
169a	-7.1259	176a	-1.8663	1.29
169a	-7.1259	177a	-1.3830	2.92
172a	-6.2494	175a	-3.3065	1.25
172a	-6.2494	176a	-1.8663	9.97
173a	-5.9039	175a	-3.3065	2.66
173a	-5.9039	177a	-1.3830	1.53
174a	-5.5613	175a	-3.3065	2.53

Warning: Σc²_i < 50 %

5 triplet∆E (eV): 2.68Osc. strength : 1.41E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-6.3481	175a	-3.3065	99.17

Report data

This HTML file

Title:	/campaign/mol_2/comb S1T
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/51
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C45H29N5S
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO