/workflow/mol_1/comb T3S

JOB |

Atomic coordinates [Å]

97
/workflow/mol_1/comb T3S
C	0.000208	0.064880	-1.555692
C	-0.000136	-0.091146	-0.031067
C	-0.000368	1.280681	0.652291
C	-1.177869	-0.936085	0.434039
C	-2.522305	-0.679614	0.298398
C	-3.480294	-1.598243	0.807375
C	-4.910878	-1.388409	0.704492
C	-5.546319	-0.332271	0.124768
C	-6.973917	-0.130866	0.037391
C	-7.928661	-1.033004	0.580374
C	-9.285085	-0.797019	0.478102
C	-9.763417	0.352065	-0.178041
N	-11.145914	0.590809	-0.283082
C	-11.796948	1.755503	0.100432
C	-11.271038	2.904091	0.698654
C	-12.156417	3.933500	1.004269
C	-13.528782	3.822283	0.734773
C	-14.050613	2.664711	0.158718
C	-13.183854	1.620169	-0.160493
C	-13.370032	0.299396	-0.726054
C	-14.480365	-0.403024	-1.193048
C	-14.298286	-1.682845	-1.715416
C	-13.018531	-2.253623	-1.785224
C	-11.894110	-1.572325	-1.328666
C	-12.085995	-0.298655	-0.785984
C	-8.837679	1.260537	-0.727878
C	-7.481453	1.019292	-0.615521
C	-3.004132	-2.769561	1.447192
C	-1.654509	-3.038351	1.589019
C	-0.717507	-2.116534	1.080672
C	0.716951	-2.116467	1.080978
C	1.653817	-3.038113	1.589885
C	3.003476	-2.769170	1.448695
C	3.479803	-1.597886	0.808940
C	4.910413	-1.388069	0.706367
C	5.546039	-0.333761	0.123525
C	6.973665	-0.132321	0.036626
C	7.481569	1.013892	-0.622903
C	8.837855	1.254661	-0.735588
C	9.763273	0.349762	-0.179359
N	11.145822	0.587952	-0.284858
C	11.796566	1.754980	0.092023
C	11.270183	2.907332	0.682529
C	12.155350	3.938570	0.982543
C	13.527967	3.825573	0.715073
C	14.050250	2.664380	0.146775
C	13.183710	1.617929	-0.166722
C	13.370347	0.293643	-0.723858
C	14.481074	-0.411724	-1.185439
C	14.299402	-1.694751	-1.700028
C	13.019673	-2.265878	-1.767484
C	11.894870	-1.581692	-1.316224
C	12.086330	-0.304687	-0.781277
C	9.284557	-0.795170	0.483735
C	7.928083	-1.030692	0.586387
C	2.521950	-0.679292	0.299646
C	1.177479	-0.935969	0.434555
H	0.891379	0.618792	-1.889829
H	-0.890796	0.618813	-1.890240
H	0.000312	-0.917408	-2.049974
H	-0.891358	1.859405	0.362703
H	0.890718	1.859489	0.363171
H	-0.000648	1.173071	1.746658
H	-2.857499	0.233161	-0.199812
H	-5.520692	-2.180224	1.151181
H	-4.941549	0.459459	-0.328289
H	-7.590430	-1.926357	1.107796
H	-9.998096	-1.489926	0.929962
H	-10.207410	2.986364	0.926586
H	-11.772701	4.843857	1.470478
H	-14.195413	4.649261	0.988572
H	-15.122125	2.574133	-0.034031
H	-15.475789	0.045539	-1.155370
H	-15.158949	-2.245681	-2.083077
H	-12.898210	-3.251828	-2.212360
H	-10.898486	-2.012373	-1.400359
H	-9.200621	2.140015	-1.263419
H	-6.774509	1.727924	-1.054894
H	-3.738502	-3.478358	1.839651
H	-1.321912	-3.950956	2.088713
H	1.321086	-3.950692	2.089539
H	3.737745	-3.477862	1.841532
H	5.520104	-2.178465	1.155735
H	4.941443	0.455986	-0.333212
H	6.774893	1.719626	-1.067343
H	9.201103	2.130838	-1.276311
H	10.206346	2.991139	0.908924
H	11.771249	4.851854	1.442670
H	14.194416	4.654077	0.964333
H	15.121937	2.572503	-0.044383
H	15.476486	0.037017	-1.149609
H	15.160371	-2.259911	-2.063382
H	12.899684	-3.266710	-2.188524
H	10.899290	-2.022135	-1.386097
H	9.997283	-1.484986	0.940747
H	7.589529	-1.920438	1.119669
H	2.857285	0.233762	-0.197960

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C2	1.532588
C1	H59	1.101205
C1	H58	1.101205
C1	H60	1.099638
C2	C3	1.532608
C2	C57	1.522270
C2	C4	1.522268
C3	H61	1.101202
C3	H62	1.101201
C3	H63	1.099645
C4	C30	1.422507
C4	C5	1.375385
C5	C6	1.421506
C5	H64	1.092578
C6	C7	1.449547
C6	C28	1.417068
C7	C8	1.362091
C7	H65	1.094703
C8	C9	1.444380
C8	H66	1.094461
C9	C10	1.421344
C9	C27	1.416598
C10	C11	1.380592
C10	H67	1.091171
C11	C12	1.407025
C11	H68	1.092100
C12	C26	1.408770
C12	N13	1.406887
N13	C25	1.388456
N13	C14	1.388323
C14	C19	1.417711
C14	C15	1.397750
C15	C16	1.391754
C15	H69	1.090883
C16	C17	1.402991
C16	H70	1.092400
C17	C18	1.394317
C17	H71	1.092110
C18	C19	1.394358
C18	H72	1.092472
C19	C20	1.448780
C20	C25	1.417747
C20	C21	1.394388
C21	C22	1.394261
C21	H73	1.092473
C22	C23	1.403009
C22	H74	1.092108
C23	C24	1.391738
C23	H75	1.092399
C24	C25	1.397698
C24	H76	1.090894
C26	C27	1.382090
C26	H77	1.091793
C27	H78	1.093150
C28	C29	1.383418
C28	H79	1.093488
C29	C30	1.409303
C29	H80	1.092320
C30	C31	1.434458
C31	C57	1.422506
C31	C32	1.409303
C32	C33	1.383418
C32	H81	1.092321
C33	C34	1.417067
C33	H82	1.093488
C34	C35	1.449548
C34	C56	1.421505
C35	C36	1.362091
C35	H83	1.094706
C36	C37	1.444384
C36	H84	1.094461
C37	C55	1.421345
C37	C38	1.416598
C38	C39	1.382092
C38	H85	1.093151
C39	C40	1.408769
C39	H86	1.091795
C40	C54	1.407029
C40	N41	1.406878
N41	C53	1.388449
N41	C42	1.388330
C42	C47	1.417710
C42	C43	1.397745
C43	C44	1.391755
C43	H87	1.090884
C44	C45	1.402992
C44	H88	1.092400
C45	C46	1.394314
C45	H89	1.092110
C46	C47	1.394357
C46	H90	1.092472
C47	C48	1.448781
C48	C53	1.417743
C48	C49	1.394387
C49	C50	1.394261
C49	H91	1.092473
C50	C51	1.403012
C50	H92	1.092108
C51	C52	1.391736
C51	H93	1.092400
C52	C53	1.397701
C52	H94	1.090895
C54	C55	1.380590
C54	H95	1.092101
C55	H96	1.091172
C56	C57	1.375386
C56	H97	1.092579

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	0.00025	-0.00138	-0.00113
y	3.17811	-2.69230	0.48581
z	-1.93720	1.69862	-0.23858
μ [Debye]			1.37571

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	2.73	22039	453.742	3.05	-6.75	1.19E-03	4.09E-04	6.75
2	singlet	NaN	3.07	24772	403.678	2.90E-02	3.69E-04	5.58E-01	-2.72E-01	6.21E-01
3	singlet	NaN	3.38	27273	366.664	4.79E-01	2.40	-7.90E-04	6.00E-05	2.40
4	singlet	NaN	3.46	27920	358.170	4.69E-02	-2.79E-04	6.67E-01	-3.28E-01	7.44E-01
5	singlet	NaN	3.58	28889	346.152	3.80E-05	-2.92E-03	-1.76E-02	-1.06E-02	2.07E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.73Osc. strength : 3.05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
190a	-5.7623	193a	-1.5984	2.94
191a	-5.4399	192a	-2.3300	94.88

2 singlet∆E (eV): 3.07Osc. strength : 2.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.0426	193a	-1.5984	3.91
190a	-5.7623	192a	-2.3300	94.54

3 singlet∆E (eV): 3.38Osc. strength : 4.79E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5762	193a	-1.5984	1.39
189a	-6.0426	192a	-2.3300	95.08

4 singlet∆E (eV): 3.46Osc. strength : 4.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.5762	192a	-2.3300	15.04
191a	-5.4399	193a	-1.5984	81.48

5 singlet∆E (eV): 3.58Osc. strength : 3.80E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
187a	-6.2887	192a	-2.3300	93.61
187a	-6.2887	193a	-1.5984	4.49
188a	-6.2887	192a	-2.3300	1.29

Report data

This HTML file

Title:	/workflow/mol_1/comb T3S
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/20
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C55H40N2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO