/campaign/mol_2/comb T2T

JOB |

Atomic coordinates [Å]

80
/campaign/mol_2/comb T2T
C	-3.791170	0.702543	0.557696
C	-2.879422	-0.102859	-0.058137
C	-1.446280	-0.026610	0.004689
C	-0.709636	0.928835	0.730064
N	0.612996	1.006530	0.788892
C	1.385353	0.129068	0.121724
C	2.810905	0.303775	0.249480
C	3.789685	-0.446485	-0.332884
C	5.210274	-0.231736	-0.181211
C	5.778599	0.792838	0.614933
C	7.147745	0.951640	0.720086
C	8.015186	0.088658	0.031681
N	9.411546	0.249015	0.134681
C	10.313472	-0.746960	0.477438
C	10.062974	-2.072506	0.845397
C	11.159568	-2.867285	1.165803
C	12.464544	-2.356083	1.134597
C	12.705451	-1.023831	0.790471
C	11.625922	-0.209654	0.461131
C	11.494475	1.186867	0.090633
C	12.402937	2.221504	-0.111757
C	11.922781	3.472212	-0.507228
C	10.552704	3.685238	-0.713961
C	9.624594	2.665975	-0.522525
C	10.109551	1.423551	-0.102987
C	7.480090	-0.935685	-0.763582
C	6.109057	-1.086194	-0.862761
C	0.778673	-0.905530	-0.662234
N	1.383460	-1.853973	-1.378116
S	0.195350	-2.758484	-2.073021
N	-1.123088	-1.976002	-1.469879
C	-0.665613	-0.980248	-0.718257
C	-5.226981	0.573276	0.447836
C	-6.064995	1.465708	1.153604
C	-7.445715	1.383408	1.085796
C	-8.051233	0.397914	0.294965
N	-9.454773	0.307056	0.217145
C	-10.315443	1.344591	-0.113530
C	-10.014274	2.660108	-0.476294
C	-11.078102	3.501667	-0.786160
C	-12.404923	3.048128	-0.747215
C	-12.697511	1.729002	-0.405364
C	-11.649579	0.865648	-0.087826
C	-11.578580	-0.534586	0.275513
C	-12.534454	-1.529515	0.477552
C	-12.113236	-2.802426	0.858110
C	-10.751616	-3.080175	1.049367
C	-9.778157	-2.104855	0.857039
C	-10.205097	-0.836302	0.455161
C	-7.242381	-0.498603	-0.419503
C	-5.864591	-0.413304	-0.341876
H	-3.440356	1.520438	1.193443
H	-3.238349	-0.921908	-0.689033
H	-1.251063	1.687660	1.305733
H	3.062709	1.149874	0.896605
H	3.483991	-1.278376	-0.970162
H	5.125204	1.465933	1.171876
H	7.562937	1.730370	1.363156
H	9.046387	-2.465029	0.890133
H	10.996178	-3.907773	1.454288
H	13.302597	-3.006526	1.393345
H	13.723255	-0.627694	0.786265
H	13.473592	2.057682	0.028724
H	12.624423	4.293238	-0.668342
H	10.204113	4.667671	-1.039262
H	8.561177	2.826683	-0.703715
H	8.150402	-1.589637	-1.324994
H	5.698348	-1.876051	-1.495685
H	-5.604979	2.232279	1.781965
H	-8.069161	2.068088	1.664100
H	-8.982807	3.011423	-0.524812
H	-10.871762	4.535538	-1.071700
H	-13.215925	3.735340	-0.996957
H	-13.730834	1.375149	-0.392195
H	-13.596833	-1.312953	0.344899
H	-12.850853	-3.591547	1.018014
H	-10.445895	-4.081258	1.361379
H	-8.721827	-2.320479	1.022532
H	-7.710059	-1.251054	-1.057597
H	-5.262310	-1.116555	-0.918845

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C33	1.445798
C1	C2	1.363527
C1	H52	1.093708
C2	C3	1.436543
C2	H53	1.094395
C3	C32	1.428817
C3	C4	1.407725
C4	N5	1.326217
C4	H54	1.095606
N5	C6	1.345952
C6	C7	1.441889
C6	C28	1.432845
C7	C8	1.363836
C7	H55	1.094559
C8	C9	1.444713
C8	H56	1.091611
C9	C10	1.416542
C9	C27	1.415069
C10	C11	1.382330
C10	H57	1.090948
C11	C12	1.403956
C11	H58	1.091945
C12	N13	1.409306
C12	C26	1.402872
N13	C25	1.386806
N13	C14	1.386694
C14	C19	1.418270
C14	C15	1.398290
C15	C16	1.391708
C15	H59	1.090653
C16	C17	1.401879
C16	H60	1.092033
C17	C18	1.396909
C17	H61	1.091952
C18	C19	1.391665
C18	H62	1.092185
C19	C20	1.450799
C20	C25	1.418282
C20	C21	1.391668
C21	C22	1.396860
C21	H63	1.092188
C22	C23	1.401866
C22	H64	1.091945
C23	C24	1.391737
C23	H65	1.092022
C24	C25	1.398146
C24	H66	1.090648
C26	C27	1.382831
C26	H67	1.091858
C27	H68	1.092313
C28	C32	1.447302
C28	N29	1.333341
N29	S30	1.647009
S30	N31	1.647525
N31	C32	1.328813
C33	C51	1.415462
C33	C34	1.413086
C34	C35	1.384832
C34	H69	1.092741
C35	C36	1.401165
C35	H70	1.091745
C36	N37	1.408629
C36	C50	1.403014
N37	C49	1.388130
N37	C38	1.388012
C38	C43	1.417733
C38	C39	1.397457
C39	C40	1.391391
C39	H71	1.090734
C40	C41	1.402736
C40	H72	1.092245
C41	C42	1.393759
C41	H73	1.091950
C42	C43	1.394407
C42	H74	1.092310
C43	C44	1.448348
C44	C49	1.417661
C44	C45	1.394417
C45	C46	1.393754
C45	H75	1.092312
C46	C47	1.402759
C46	H76	1.091952
C47	C48	1.391352
C47	H77	1.092238
C48	C49	1.397501
C48	H78	1.090740
C50	C51	1.382609
C50	H79	1.091819
C51	H80	1.090962

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73935	0.98510	-0.75425
y	8.28749	-7.94273	0.34476
z	6.00024	-5.74927	0.25096
μ [Debye]			2.20234

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	2.01	16222	616.458	1.21	4.97	-9.15E-03	-2.03E-02	4.97
2	singlet	NaN	2.27	18304	546.344	6.58E-03	-2.01E-01	-2.28E-01	-1.59E-01	3.44E-01
3	singlet	NaN	2.64	21305	469.385	1.88E-01	-1.70	5.04E-02	4.08E-02	1.70
4	singlet	NaN	2.70	21814	458.435	1.16E-05	4.98E-03	-1.14E-02	4.38E-03	1.34E-02
5	singlet	NaN	2.71	21831	458.059	1.28E-05	6.98E-03	-1.12E-02	4.12E-03	1.37E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.01Osc. strength : 1.21

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.2366	175a	-3.2902	1.02
174a	-5.6073	175a	-3.2902	95.56

2 singlet∆E (eV): 2.27Osc. strength : 6.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173a	-5.8947	175a	-3.2902	98.57

3 singlet∆E (eV): 2.64Osc. strength : 1.88E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.2366	175a	-3.2902	92.6
172a	-6.2366	176a	-1.8467	1.09
174a	-5.6073	176a	-1.8467	3.09

4 singlet∆E (eV): 2.70Osc. strength : 1.16E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-6.3304	175a	-3.2902	99.58

5 singlet∆E (eV): 2.71Osc. strength : 1.28E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
170a	-6.3564	175a	-3.2902	99.54

TRIPLET

1 triplet∆E (eV): 1.20Osc. strength : 1.21

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
163a	-7.9462	175a	-3.2902	1.49
172a	-6.2366	175a	-3.2902	20.04
174a	-5.6073	175a	-3.2902	74

2 triplet∆E (eV): 2.05Osc. strength : 6.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
169a	-7.1263	175a	-3.2902	7.56
173a	-5.8947	175a	-3.2902	84.8
174a	-5.6073	177a	-1.4300	3.92

3 triplet∆E (eV): 2.29Osc. strength : 1.88E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
163a	-7.9462	175a	-3.2902	2.82
172a	-6.2366	175a	-3.2902	71.45
174a	-5.6073	175a	-3.2902	21.58
174a	-5.6073	176a	-1.8467	1.03

4 triplet∆E (eV): 2.57Osc. strength : 1.16E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
157a	-9.0817	175a	-3.2902	1.29
163a	-7.9462	175a	-3.2902	2.24
169a	-7.1263	175a	-3.2902	8.52
169a	-7.1263	176a	-1.8467	2.43
169a	-7.1263	177a	-1.4300	2.33
172a	-6.2366	176a	-1.8467	10.26
172a	-6.2366	177a	-1.4300	2.45
173a	-5.8947	175a	-3.2902	5.42
173a	-5.8947	176a	-1.8467	1.06
173a	-5.8947	177a	-1.4300	1.33

Warning: Σc²_i < 50 %

5 triplet∆E (eV): 2.69Osc. strength : 1.28E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
159a	-8.9024	175a	-3.2902	1.45
163a	-7.9462	175a	-3.2902	2.91
169a	-7.1263	175a	-3.2902	31.52
169a	-7.1263	176a	-1.8467	2.86
169a	-7.1263	177a	-1.4300	3.1
172a	-6.2366	176a	-1.8467	2.91
172a	-6.2366	177a	-1.4300	4.9
173a	-5.8947	175a	-3.2902	8.11
173a	-5.8947	177a	-1.4300	1.28
174a	-5.6073	176a	-1.8467	16.6

Report data

This HTML file

Title:	/campaign/mol_2/comb T2T
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/55
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C45H29N5S
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO