/workflow/mol_1/comb S1T

JOB |

Atomic coordinates [Å]

97
/workflow/mol_1/comb S1T
C	0.000266	0.095206	-1.526956
C	-0.000115	-0.100691	-0.006791
C	-0.000362	1.252615	0.712904
C	-1.177365	-0.956925	0.435810
C	-2.518256	-0.696817	0.305666
C	-3.480190	-1.631901	0.792530
C	-4.891009	-1.423731	0.694486
C	-5.527438	-0.341309	0.137468
C	-6.944524	-0.137404	0.050099
C	-7.905022	-1.050727	0.559574
C	-9.260579	-0.807857	0.453176
C	-9.731965	0.359640	-0.172268
N	-11.109686	0.602938	-0.279689
C	-11.757175	1.781345	0.078941
C	-11.232433	2.939892	0.657320
C	-12.116312	3.975433	0.944917
C	-13.488886	3.862834	0.675890
C	-14.010142	2.696883	0.121658
C	-13.143973	1.644240	-0.177822
C	-13.336735	0.314737	-0.715780
C	-14.453893	-0.387644	-1.170366
C	-14.283517	-1.675620	-1.670784
C	-13.007418	-2.255930	-1.732897
C	-11.877919	-1.576063	-1.287573
C	-12.057708	-0.293267	-0.763947
C	-8.801933	1.279149	-0.685824
C	-7.446531	1.033315	-0.572394
C	-2.997560	-2.823372	1.405097
C	-1.651427	-3.092116	1.539101
C	-0.714873	-2.154301	1.052822
C	0.714301	-2.154218	1.053212
C	1.650690	-3.091760	1.540331
C	2.996869	-2.822881	1.407046
C	3.479691	-1.631610	0.794251
C	4.890546	-1.423619	0.696255
C	5.527159	-0.342955	0.136047
C	6.944286	-0.138850	0.049653
C	7.446769	1.027119	-0.581299
C	8.802256	1.272432	-0.694929
C	9.731861	0.357303	-0.172863
N	11.109676	0.599900	-0.280622
C	11.756616	1.781442	0.068501
C	11.231180	2.944722	0.636668
C	12.114609	3.982853	0.916187
C	13.487422	3.868289	0.649200
C	14.009357	2.697815	0.105245
C	13.143643	1.642496	-0.186024
C	13.337124	0.308540	-0.712578
C	14.454809	-0.397406	-1.160295
C	14.285130	-1.689621	-1.649905
C	13.009212	-2.270735	-1.708097
C	11.879200	-1.587381	-1.269463
C	12.058276	-0.300145	-0.756609
C	9.259974	-0.805080	0.461673
C	7.904353	-1.047489	0.568248
C	2.517924	-0.696586	0.306945
C	1.176990	-0.956832	0.436369
H	0.891505	0.657852	-1.846025
H	-0.890901	0.657686	-1.846518
H	0.000502	-0.873707	-2.047007
H	-0.891476	1.838537	0.438513
H	0.890868	1.838605	0.439040
H	-0.000682	1.116071	1.804052
H	-2.852489	0.228489	-0.169046
H	-5.504505	-2.226764	1.115539
H	-4.918652	0.460943	-0.290347
H	-7.573748	-1.958562	1.066636
H	-9.978259	-1.510762	0.881112
H	-10.169637	3.027353	0.886192
H	-11.731032	4.892874	1.395726
H	-14.154011	4.695695	0.913674
H	-15.081483	2.602785	-0.070312
H	-15.445096	0.070668	-1.139600
H	-15.148529	-2.238234	-2.028286
H	-12.894208	-3.261261	-2.145026
H	-10.886836	-2.026258	-1.355975
H	-9.159080	2.174563	-1.198211
H	-6.736503	1.752122	-0.989787
H	-3.730241	-3.543590	1.779744
H	-1.317544	-4.016710	2.015416
H	1.316640	-4.016230	2.016770
H	3.729425	-3.542913	1.782291
H	5.503942	-2.225637	1.119379
H	4.918567	0.456951	-0.296410
H	6.737095	1.742310	-1.005448
H	9.159804	2.163806	-1.214035
H	10.168183	3.033884	0.863953
H	11.728779	4.903990	1.358919
H	14.152177	4.703279	0.880461
H	15.080866	2.602327	-0.085093
H	15.445880	0.061388	-1.132613
H	15.150556	-2.255048	-2.001923
H	12.896556	-3.279561	-2.111751
H	10.888284	-2.038395	-1.334804
H	9.977316	-1.504008	0.896638
H	7.572609	-1.950714	1.083171
H	2.852347	0.229025	-0.167038

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C2	1.532735
C1	H58	1.101219
C1	H59	1.101219
C1	H60	1.099657
C2	C3	1.532775
C2	C4	1.521496
C2	C57	1.521494
C3	H61	1.101217
C3	H62	1.101216
C3	H63	1.099658
C4	C30	1.424188
C4	C5	1.372072
C5	C6	1.427142
C5	H64	1.092362
C6	C7	1.429461
C6	C28	1.423999
C7	C8	1.373662
C7	H65	1.094772
C8	C9	1.434344
C8	H66	1.094191
C9	C10	1.419958
C9	C27	1.417777
C10	C11	1.381246
C10	H67	1.091338
C11	C12	1.405857
C11	H68	1.091911
C12	C26	1.405061
C12	N13	1.403157
N13	C14	1.391582
N13	C25	1.391558
C14	C19	1.417016
C14	C15	1.397178
C15	C16	1.391510
C15	H69	1.090673
C16	C17	1.403215
C16	H70	1.092414
C17	C18	1.392237
C17	H71	1.092058
C18	C19	1.395706
C18	H72	1.092464
C19	C20	1.447112
C20	C25	1.417004
C20	C21	1.395718
C21	C22	1.392239
C21	H73	1.092465
C22	C23	1.403227
C22	H74	1.092057
C23	C24	1.391510
C23	H75	1.092409
C24	C25	1.397166
C24	H76	1.090688
C26	C27	1.382178
C26	H77	1.091724
C27	H78	1.093179
C28	C29	1.379222
C28	H79	1.093570
C29	C30	1.411771
C29	H80	1.092350
C30	C31	1.429174
C31	C57	1.424187
C31	C32	1.411770
C32	C33	1.379224
C32	H81	1.092350
C33	C34	1.423995
C33	H82	1.093569
C34	C35	1.429467
C34	C56	1.427141
C35	C36	1.373661
C35	H83	1.094770
C36	C37	1.434354
C36	H84	1.094191
C37	C55	1.419963
C37	C38	1.417771
C38	C39	1.382185
C38	H85	1.093178
C39	C40	1.405055
C39	H86	1.091723
C40	C54	1.405862
C40	N41	1.403153
N41	C53	1.391577
N41	C42	1.391567
C42	C47	1.417015
C42	C43	1.397182
C43	C44	1.391508
C43	H87	1.090675
C44	C45	1.403219
C44	H88	1.092415
C45	C46	1.392233
C45	H89	1.092057
C46	C47	1.395706
C46	H90	1.092464
C47	C48	1.447112
C48	C53	1.417000
C48	C49	1.395718
C49	C50	1.392239
C49	H91	1.092465
C50	C51	1.403227
C50	H92	1.092056
C51	C52	1.391510
C51	H93	1.092409
C52	C53	1.397163
C52	H94	1.090687
C54	C55	1.381242
C54	H95	1.091913
C55	H96	1.091336
C56	C57	1.372072
C56	H97	1.092362

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	0.00028	-0.00006	0.00022
y	3.20748	-3.29114	-0.08366
z	-1.79976	1.83694	0.03718
μ [Debye]			0.23269

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	2.63	21212	471.430	3.31	7.17	-1.12E-03	-3.80E-04	7.17
2	singlet	NaN	3.01	24294	411.636	2.73E-02	-2.90E-04	-5.50E-01	2.61E-01	6.09E-01
3	singlet	NaN	3.35	27043	369.779	3.87E-01	-2.17	-1.39E-04	3.60E-04	2.17
4	singlet	NaN	3.38	27282	366.541	6.31E-02	2.89E-03	-7.88E-01	3.75E-01	8.73E-01
5	singlet	NaN	3.54	28540	350.384	7.34E-05	3.12E-03	2.46E-02	1.51E-02	2.91E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.63Osc. strength : 3.31

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
190a	-5.7473	193a	-1.6133	2.48
191a	-5.3489	192a	-2.3841	94.94

2 singlet∆E (eV): 3.01Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.0548	193a	-1.6133	3.32
190a	-5.7473	192a	-2.3841	92.47
191a	-5.3489	193a	-1.6133	3.31

3 singlet∆E (eV): 3.35Osc. strength : 3.87E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5463	193a	-1.6133	1.34
189a	-6.0548	192a	-2.3841	95.16

4 singlet∆E (eV): 3.38Osc. strength : 6.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5463	192a	-2.3841	17.73
190a	-5.7473	192a	-2.3841	1.9
191a	-5.3489	193a	-1.6133	76.83

5 singlet∆E (eV): 3.54Osc. strength : 7.34E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.2972	192a	-2.3841	95.39
188a	-6.2972	193a	-1.6133	3.95

TRIPLET

1 triplet∆E (eV): 1.73Osc. strength : 3.31

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5463	193a	-1.6133	4.39
189a	-6.0548	192a	-2.3841	5.78
190a	-5.7473	193a	-1.6133	3.84
191a	-5.3489	192a	-2.3841	81.62

2 triplet∆E (eV): 2.15Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
182a	-7.4060	193a	-1.6133	1.23
186a	-6.5463	192a	-2.3841	19.19
189a	-6.0548	193a	-1.6133	1.04
190a	-5.7473	192a	-2.3841	31.48
191a	-5.3489	193a	-1.6133	40.45

3 triplet∆E (eV): 2.90Osc. strength : 3.87E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.5401	192a	-2.3841	3.26
182a	-7.4060	192a	-2.3841	6.18
186a	-6.5463	193a	-1.6133	1.16
189a	-6.0548	192a	-2.3841	50.31
190a	-5.7473	193a	-1.6133	21.99
191a	-5.3489	196a	-0.5675	7.16
191a	-5.3489	199a	-0.3485	3.97

4 triplet∆E (eV): 2.99Osc. strength : 6.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5463	192a	-2.3841	4.76
189a	-6.0548	193a	-1.6133	10
190a	-5.7473	192a	-2.3841	60.88
191a	-5.3489	193a	-1.6133	20.99

5 triplet∆E (eV): 3.25Osc. strength : 7.34E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.5401	192a	-2.3841	1.95
182a	-7.4060	192a	-2.3841	5.7
186a	-6.5463	193a	-1.6133	17.92
189a	-6.0548	192a	-2.3841	32.76
190a	-5.7473	193a	-1.6133	14.37
191a	-5.3489	192a	-2.3841	12.33
191a	-5.3489	196a	-0.5675	6.25
191a	-5.3489	199a	-0.3485	1.76

Report data

This HTML file

Title:	/workflow/mol_1/comb S1T
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/15
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C55H40N2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO