/campaign/mol_2/comb T3S

JOB |

Atomic coordinates [Å]

80
/campaign/mol_2/comb T3S
C	-3.792271	0.661515	0.674677
C	-2.880946	0.034926	-0.110229
C	-1.446365	0.098961	-0.046333
C	-0.707107	0.874300	0.871426
N	0.609717	0.937598	0.942369
C	1.377027	0.223187	0.088989
C	2.802015	0.356035	0.250795
C	3.772173	-0.252814	-0.476819
C	5.206497	-0.094614	-0.279990
C	5.779022	0.709235	0.726111
C	7.154897	0.815885	0.871521
C	8.001858	0.126163	0.001155
N	9.416342	0.236994	0.143339
C	10.253874	-0.763177	0.586625
C	9.924762	-2.057356	1.002911
C	10.969094	-2.881454	1.408954
C	12.297549	-2.431464	1.402313
C	12.617677	-1.134742	0.988762
C	11.593054	-0.288156	0.577085
C	11.534818	1.080651	0.098768
C	12.481900	2.071843	-0.138985
C	12.055225	3.310840	-0.626654
C	10.698247	3.560956	-0.878434
C	9.729653	2.589229	-0.649898
C	10.164177	1.354265	-0.157549
C	7.466806	-0.672688	-1.008522
C	6.088135	-0.781545	-1.136525
C	0.766799	-0.608620	-0.903396
N	1.372554	-1.375525	-1.812205
S	0.176249	-2.101080	-2.697543
N	-1.145069	-1.473461	-1.918771
C	-0.676315	-0.669217	-0.969601
C	-5.238021	0.537155	0.538621
C	-6.081962	1.203146	1.447518
C	-7.466537	1.109257	1.368682
C	-8.043758	0.346921	0.355948
N	-9.466811	0.245462	0.260462
C	-10.306128	1.234176	-0.197886
C	-9.974038	2.512471	-0.660491
C	-11.020532	3.330330	-1.074726
C	-12.349917	2.888172	-1.029314
C	-12.673295	1.605084	-0.567708
C	-11.648228	0.766789	-0.148613
C	-11.585322	-0.589606	0.370215
C	-12.526000	-1.572099	0.650981
C	-12.086677	-2.800749	1.162457
C	-10.726149	-3.047316	1.392986
C	-9.762185	-2.081952	1.120504
C	-10.209316	-0.858931	0.607540
C	-7.237817	-0.320089	-0.568137
C	-5.857391	-0.228169	-0.471317
H	-3.456405	1.312488	1.486354
H	-3.234632	-0.622356	-0.911016
H	-1.251865	1.484302	1.600758
H	3.056219	1.037315	1.068887
H	3.465714	-0.922091	-1.282713
H	5.132004	1.256334	1.413194
H	7.581307	1.432404	1.665337
H	8.888178	-2.397460	1.004783
H	10.747776	-3.898091	1.740145
H	13.093917	-3.104212	1.726503
H	13.655774	-0.795618	0.990203
H	13.541840	1.888206	0.049329
H	12.790062	4.095543	-0.816748
H	10.394026	4.536411	-1.263322
H	8.671945	2.772863	-0.844137
H	8.132601	-1.203667	-1.691672
H	5.670217	-1.411645	-1.924633
H	-5.633977	1.806092	2.240651
H	-8.100169	1.624409	2.093237
H	-8.934770	2.842823	-0.690641
H	-10.800243	4.334200	-1.442880
H	-13.148518	3.554681	-1.360804
H	-13.714115	1.275870	-0.541225
H	-13.589890	-1.396576	0.478588
H	-12.818260	-3.579759	1.385660
H	-10.415338	-4.013970	1.793949
H	-8.699979	-2.260338	1.293779
H	-7.696568	-0.909479	-1.364497
H	-5.245472	-0.760011	-1.200798

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C33	1.457453
C1	C2	1.356173
C1	H52	1.093340
C2	C3	1.437430
C2	H53	1.094702
C3	C32	1.426709
C3	C4	1.410650
C4	N5	1.320252
C4	H54	1.095805
N5	C6	1.351815
C6	C7	1.440285
C6	C28	1.431471
C7	C8	1.356955
C7	H55	1.094549
C8	C9	1.456384
C8	H56	1.091473
C9	C10	1.409325
C9	C27	1.408124
C10	C11	1.387642
C10	H57	1.090886
C11	C12	1.396638
C11	H58	1.091817
C12	N13	1.425926
C12	C26	1.394235
N13	C14	1.377790
N13	C25	1.377710
C14	C19	1.420964
C14	C15	1.398752
C15	C16	1.390913
C15	H59	1.090954
C16	C17	1.402615
C16	H60	1.091888
C17	C18	1.398211
C17	H61	1.091738
C18	C19	1.391416
C18	H62	1.092086
C19	C20	1.451141
C20	C25	1.420993
C20	C21	1.391385
C21	C22	1.398208
C21	H63	1.092089
C22	C23	1.402619
C22	H64	1.091733
C23	C24	1.390919
C23	H65	1.091880
C24	C25	1.398698
C24	H66	1.090961
C26	C27	1.388873
C26	H67	1.091749
C27	H68	1.092152
C28	C32	1.445902
C28	N29	1.334547
N29	S30	1.655717
S30	N31	1.657188
N31	C32	1.329459
C33	C51	1.410431
C33	C34	1.407791
C34	C35	1.389992
C34	H69	1.092380
C35	C36	1.392828
C35	H70	1.091719
C36	N37	1.429857
C36	C50	1.395843
N37	C38	1.375533
N37	C49	1.375304
C38	C43	1.422009
C38	C39	1.399402
C39	C40	1.391271
C39	H71	1.090926
C40	C41	1.401724
C40	H72	1.091705
C41	C42	1.401417
C41	H73	1.091734
C42	C43	1.388935
C42	H74	1.091966
C43	C44	1.453598
C44	C49	1.422059
C44	C45	1.388883
C45	C46	1.401497
C45	H75	1.091966
C46	C47	1.401776
C46	H76	1.091737
C47	C48	1.391187
C47	H77	1.091694
C48	C49	1.399585
C48	H78	1.090930
C50	C51	1.386867
C50	H79	1.091798
C51	H80	1.090616

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63827	-0.60020	-2.23847
y	6.24373	-5.64810	0.59563
z	7.78456	-6.97317	0.81138
μ [Debye]			6.23848

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	2.00	16144	619.447	4.00E-01	2.85	5.51E-03	-1.22E-02	2.85
2	singlet	NaN	2.06	16619	601.739	1.36E-02	5.05E-01	7.20E-02	9.58E-02	5.19E-01
3	singlet	NaN	2.40	19345	516.927	7.90E-01	-3.66	5.20E-02	8.42E-02	3.66
4	singlet	NaN	2.48	20035	499.137	6.39E-05	-3.18E-02	4.61E-03	4.15E-03	3.24E-02
5	singlet	NaN	2.50	20127	496.838	2.90E-05	2.13E-02	-2.07E-03	-3.61E-03	2.19E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.00Osc. strength : 4.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.1176	175a	-3.4392	1.61
174a	-5.7880	175a	-3.4392	96.05

2 singlet∆E (eV): 2.06Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173a	-5.8625	175a	-3.4392	98.18

3 singlet∆E (eV): 2.40Osc. strength : 7.90E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.1176	175a	-3.4392	91.5
172a	-6.1176	176a	-1.9414	2.6
174a	-5.7880	176a	-1.9414	1.26

4 singlet∆E (eV): 2.48Osc. strength : 6.39E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
170a	-6.2769	175a	-3.4392	99.65

5 singlet∆E (eV): 2.50Osc. strength : 2.90E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-6.2658	175a	-3.4392	99.69

Report data

This HTML file

Title:	/campaign/mol_2/comb T3S
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/56
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C45H29N5S
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO