/workflow/mol_1/comb T2T

JOB |

Atomic coordinates [Å]

97
/workflow/mol_1/comb T2T
C	-0.000135	0.010760	-1.526275
C	-0.000135	-0.160173	-0.002705
C	-0.000010	1.205628	0.693786
C	-1.177109	-1.009241	0.454557
C	-2.524624	-0.746023	0.318313
C	-3.485330	-1.666979	0.817986
C	-4.898191	-1.454745	0.716719
C	-5.529738	-0.359295	0.135719
C	-6.936161	-0.146498	0.044683
C	-7.905208	-1.052313	0.562123
C	-9.257834	-0.797659	0.455798
C	-9.721015	0.368131	-0.180026
N	-11.096388	0.621826	-0.289003
C	-11.736051	1.803883	0.075078
C	-11.205563	2.957644	0.656518
C	-12.083485	3.997237	0.947644
C	-13.457132	3.894545	0.678271
C	-13.983453	2.735175	0.119145
C	-13.122622	1.676949	-0.183933
C	-13.324254	0.352971	-0.729646
C	-14.448400	-0.338514	-1.188889
C	-14.290157	-1.624450	-1.693943
C	-13.018788	-2.216021	-1.754784
C	-11.883764	-1.548503	-1.304900
C	-12.051134	-0.265570	-0.778901
C	-8.782722	1.277479	-0.704808
C	-7.431046	1.025933	-0.589289
C	-3.008790	-2.847307	1.448057
C	-1.656068	-3.112522	1.584570
C	-0.728939	-2.189433	1.086736
C	0.728341	-2.189572	1.086699
C	1.655317	-3.112784	1.584595
C	3.008081	-2.847809	1.448054
C	3.484815	-1.667606	0.817891
C	4.897706	-1.455711	0.716411
C	5.529460	-0.361394	0.133481
C	6.935907	-0.148593	0.042928
C	7.431103	1.021780	-0.594600
C	8.782833	1.273065	-0.710074
C	9.720874	0.365557	-0.181668
N	11.096289	0.618946	-0.290720
C	11.735765	1.802136	0.070022
C	11.204919	2.957893	0.647148
C	12.082718	3.998341	0.935591
C	13.456587	3.894594	0.667771
C	13.983249	2.733306	0.112961
C	13.122549	1.674186	-0.187343
C	13.324519	0.348378	-0.728476
C	14.448984	-0.344728	-1.184472
C	14.291039	-1.632311	-1.685414
C	13.019659	-2.223951	-1.745382
C	11.884322	-1.554831	-1.298681
C	12.051377	-0.270185	-0.776777
C	9.257376	-0.798066	0.457896
C	7.904706	-1.052457	0.564244
C	2.524260	-0.746423	0.318338
C	1.176703	-1.009452	0.454519
H	0.890418	0.568622	-1.854935
H	-0.890519	0.568904	-1.854915
H	-0.000294	-0.966172	-2.031145
H	-0.890371	1.787407	0.409012
H	0.890481	1.787233	0.409063
H	-0.000050	1.088838	1.787250
H	-2.855389	0.171970	-0.172299
H	-5.521838	-2.243550	1.146842
H	-4.908116	0.428617	-0.299060
H	-7.580550	-1.960315	1.072536
H	-9.982106	-1.491922	0.886377
H	-10.142158	3.040349	0.885405
H	-11.692251	4.910912	1.401329
H	-14.117162	4.730646	0.919000
H	-15.054890	2.647923	-0.075947
H	-15.435253	0.129121	-1.155885
H	-15.159585	-2.177994	-2.054965
H	-12.913810	-3.221520	-2.169083
H	-10.897709	-2.010347	-1.371732
H	-9.136224	2.171408	-1.222001
H	-6.714851	1.736572	-1.010024
H	-3.741787	-3.560479	1.834264
H	-1.321178	-4.029444	2.075332
H	1.320273	-4.029615	2.075425
H	3.740962	-3.561102	1.834257
H	5.521222	-2.243991	1.147687
H	4.908008	0.425284	-0.303771
H	6.715126	1.730925	-1.018217
H	9.136573	2.165273	-1.230066
H	10.141328	3.041517	0.874835
H	11.691190	4.913563	1.385893
H	14.116508	4.731412	0.906301
H	15.054844	2.645264	-0.080905
H	15.435854	0.122922	-1.152176
H	15.160716	-2.187132	-2.043866
H	12.914926	-3.230802	-2.156445
H	10.898279	-2.016801	-1.364827
H	9.981417	-1.490740	0.891413
H	7.579798	-1.958549	1.077884
H	2.855186	0.171712	-0.171902

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C2	1.533129
C1	H59	1.101051
C1	H58	1.101050
C1	H60	1.099677
C2	C3	1.533138
C2	C57	1.521603
C2	C4	1.521602
C3	H62	1.101048
C3	H61	1.101048
C3	H63	1.099683
C4	C30	1.411864
C4	C5	1.379726
C5	C6	1.421545
C5	H64	1.092162
C6	C7	1.432297
C6	C28	1.420301
C7	C8	1.391554
C7	H65	1.093689
C8	C9	1.425341
C8	H66	1.093733
C9	C10	1.423832
C9	C27	1.421769
C10	C11	1.380489
C10	H67	1.091051
C11	C12	1.406369
C11	H68	1.091773
C12	C26	1.408085
C12	N13	1.402814
N13	C25	1.392484
N13	C14	1.392474
C14	C19	1.416255
C14	C15	1.396658
C15	C16	1.391494
C15	H69	1.090899
C16	C17	1.403572
C16	H70	1.092564
C17	C18	1.390602
C17	H71	1.092087
C18	C19	1.397401
C18	H72	1.092543
C19	C20	1.446159
C20	C25	1.416282
C20	C21	1.397412
C21	C22	1.390594
C21	H73	1.092543
C22	C23	1.403580
C22	H74	1.092086
C23	C24	1.391494
C23	H75	1.092562
C24	C25	1.396641
C24	H76	1.090904
C26	C27	1.379728
C26	H77	1.091587
C27	H78	1.093143
C28	C29	1.385219
C28	H79	1.093186
C29	C30	1.399821
C29	H80	1.092586
C30	C31	1.457280
C31	C57	1.411865
C31	C32	1.399823
C32	C33	1.385217
C32	H81	1.092588
C33	C34	1.420303
C33	H82	1.093185
C34	C35	1.432291
C34	C56	1.421547
C35	C36	1.391564
C35	H83	1.093689
C36	C37	1.425334
C36	H84	1.093734
C37	C55	1.423837
C37	C38	1.421771
C38	C39	1.379729
C38	H85	1.093143
C39	C40	1.408085
C39	H86	1.091585
C40	C54	1.406375
C40	N41	1.402806
N41	C42	1.392481
N41	C53	1.392479
C42	C47	1.416255
C42	C43	1.396655
C43	C44	1.391496
C43	H87	1.090899
C44	C45	1.403569
C44	H88	1.092565
C45	C46	1.390603
C45	H89	1.092088
C46	C47	1.397398
C46	H90	1.092543
C47	C48	1.446162
C48	C53	1.416278
C48	C49	1.397408
C49	C50	1.390597
C49	H91	1.092544
C50	C51	1.403582
C50	H92	1.092086
C51	C52	1.391493
C51	H93	1.092562
C52	C53	1.396641
C52	H94	1.090904
C54	C55	1.380486
C54	H95	1.091774
C55	H96	1.091052
C56	C57	1.379724
C56	H97	1.092163

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	0.00033	-0.00031	0.00002
y	3.04288	-3.12788	-0.08499
z	-1.85209	1.88804	0.03595
μ [Debye]			0.23456

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	2.65	21349	468.407	3.21	-7.04	9.89E-04	6.09E-04	7.04
2	singlet	NaN	3.02	24336	410.913	2.91E-02	1.49E-04	5.67E-01	-2.69E-01	6.27E-01
3	singlet	NaN	3.35	27015	370.166	6.99E-02	-1.80E-04	8.32E-01	-3.98E-01	9.23E-01
4	singlet	NaN	3.37	27212	367.490	3.63E-01	2.09	-2.50E-04	-3.89E-04	2.09
5	singlet	NaN	3.53	28509	350.764	1.78E-04	2.20E-04	3.93E-02	2.27E-02	4.53E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.65Osc. strength : 3.21

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
190a	-5.7378	193a	-1.6843	2.43
191a	-5.3683	192a	-2.3713	95.21

2 singlet∆E (eV): 3.02Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.0780	193a	-1.6843	3.69
190a	-5.7378	192a	-2.3713	91.57
191a	-5.3683	193a	-1.6843	3.74

3 singlet∆E (eV): 3.35Osc. strength : 6.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5009	192a	-2.3713	17.16
189a	-6.0780	193a	-1.6843	1.11
190a	-5.7378	192a	-2.3713	1.89
191a	-5.3683	193a	-1.6843	77.14

4 singlet∆E (eV): 3.37Osc. strength : 3.63E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5009	193a	-1.6843	1.52
189a	-6.0780	192a	-2.3713	94.5

5 singlet∆E (eV): 3.53Osc. strength : 1.78E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.2900	192a	-2.3713	41.4
187a	-6.2900	193a	-1.6843	2.24
188a	-6.2900	192a	-2.3713	53.03
188a	-6.2900	193a	-1.6843	2.81

TRIPLET

1 triplet∆E (eV): 1.74Osc. strength : 3.21

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5009	193a	-1.6843	5.45
189a	-6.0780	192a	-2.3713	5.59
190a	-5.7378	193a	-1.6843	5.73
191a	-5.3683	192a	-2.3713	78.69

2 triplet∆E (eV): 2.07Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5009	192a	-2.3713	18.38
189a	-6.0780	193a	-1.6843	1.47
190a	-5.7378	192a	-2.3713	31.41
191a	-5.3683	193a	-1.6843	41.13

3 triplet∆E (eV): 2.92Osc. strength : 6.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.5327	192a	-2.3713	5.12
182a	-7.3928	192a	-2.3713	4.29
189a	-6.0780	192a	-2.3713	47.3
190a	-5.7378	193a	-1.6843	26.01
191a	-5.3683	196a	-0.5784	5.18
191a	-5.3683	197a	-0.4735	1.02
191a	-5.3683	199a	-0.3266	4.88

4 triplet∆E (eV): 2.99Osc. strength : 3.63E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5009	192a	-2.3713	5.03
189a	-6.0780	193a	-1.6843	10.82
190a	-5.7378	192a	-2.3713	61
191a	-5.3683	193a	-1.6843	19.86

5 triplet∆E (eV): 3.22Osc. strength : 1.78E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.5327	192a	-2.3713	2.46
182a	-7.3928	192a	-2.3713	3.47
186a	-6.5009	193a	-1.6843	18.55
189a	-6.0780	192a	-2.3713	33.23
190a	-5.7378	193a	-1.6843	14.7
191a	-5.3683	192a	-2.3713	16.22
191a	-5.3683	196a	-0.5784	3.29
191a	-5.3683	199a	-0.3266	1.49

Report data

This HTML file

Title:	/workflow/mol_1/comb T2T
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/19
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C55H40N2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO