/workflow/mol

JOB |

Atomic coordinates [Å]

97
/workflow/mol_1 SOC
C	0.000158	0.110982	-1.453601
C	0.000008	-0.092670	0.065836
C	0.000082	1.257612	0.791913
C	-1.176175	-0.951331	0.505164
C	-2.526427	-0.689646	0.371948
C	-3.476024	-1.617155	0.849057
C	-4.915099	-1.407736	0.741859
C	-5.540925	-0.356901	0.173069
C	-6.981133	-0.148413	0.070832
C	-7.934236	-1.030385	0.613118
C	-9.293185	-0.783372	0.495010
C	-9.751137	0.351708	-0.186804
N	-11.131805	0.597653	-0.310672
C	-11.784709	1.766046	0.066444
C	-11.269270	2.916844	0.666632
C	-12.158631	3.944804	0.962792
C	-13.528622	3.834845	0.677019
C	-14.038988	2.680803	0.094063
C	-13.166989	1.632340	-0.213894
C	-13.349003	0.318364	-0.788159
C	-14.459830	-0.377754	-1.273921
C	-14.282003	-1.653559	-1.796307
C	-13.004538	-2.233451	-1.845665
C	-11.882604	-1.562910	-1.369107
C	-12.069265	-0.287992	-0.830553
C	-8.820576	1.236572	-0.737877
C	-7.460538	0.990058	-0.599238
C	-3.010039	-2.799221	1.457605
C	-1.653149	-3.069814	1.595166
C	-0.729340	-2.141193	1.116064
C	0.728758	-2.141403	1.116069
C	1.652297	-3.070270	1.595219
C	3.009269	-2.799999	1.457821
C	3.475593	-1.617983	0.849444
C	4.914728	-1.408868	0.742350
C	5.540748	-0.359673	0.170748
C	6.980992	-0.151191	0.068988
C	7.460757	0.982797	-0.608394
C	8.820873	1.228957	-0.746916
C	9.751072	0.348372	-0.188450
N	11.131809	0.594130	-0.312086
C	11.783693	1.765183	0.058417
C	11.267011	2.919328	0.651057
C	12.155522	3.949566	0.941800
C	13.525852	3.838628	0.658030
C	14.037431	2.681359	0.082576
C	13.166308	1.630550	-0.219824
C	13.349572	0.313184	-0.785886
C	14.461212	-0.385307	-1.266355
C	14.284545	-1.664408	-1.781023
C	13.007446	-2.245316	-1.827916
C	11.884720	-1.572479	-1.356486
C	12.070207	-0.294139	-0.825712
C	9.292751	-0.782067	0.500772
C	7.933748	-1.028789	0.618932
C	2.526269	-0.690120	0.372477
C	1.175939	-0.951601	0.505308
H	0.890132	0.676410	-1.770610
H	-0.889661	0.676558	-1.770781
H	0.000126	-0.854425	-1.980110
H	-0.889720	1.846224	0.519777
H	0.890074	1.846033	0.519983
H	-0.000059	1.117905	1.882653
H	-2.858307	0.237726	-0.101034
H	-5.523378	-2.208033	1.176027
H	-4.935142	0.439532	-0.271126
H	-7.608137	-1.919845	1.155655
H	-10.018642	-1.464093	0.944725
H	-10.207711	3.005749	0.902447
H	-11.779516	4.855901	1.431771
H	-14.197933	4.662383	0.921586
H	-15.106940	2.590018	-0.117883
H	-15.452047	0.078775	-1.246097
H	-15.140901	-2.209521	-2.178150
H	-12.884685	-3.232715	-2.270951
H	-10.891478	-2.016041	-1.422192
H	-9.172132	2.113260	-1.285152
H	-6.743270	1.690114	-1.035722
H	-3.742746	-3.520165	1.829777
H	-1.322788	-3.995702	2.071757
H	1.321657	-3.996093	2.071746
H	3.741761	-3.521168	1.829977
H	5.522874	-2.208004	1.178843
H	4.935106	0.435015	-0.276754
H	6.743756	1.679434	-1.050743
H	9.172806	2.102006	-1.299746
H	10.205159	3.009068	0.885252
H	11.775460	4.863296	1.404852
H	14.194461	4.668015	0.898217
H	15.105632	2.589894	-0.127813
H	15.453158	0.071924	-1.240435
H	15.144086	-2.222237	-2.158672
H	12.888530	-3.247262	-2.247110
H	10.893888	-2.026490	-1.407578
H	10.017943	-1.459173	0.956341
H	7.607246	-1.914193	1.167829
H	2.858438	0.237494	-0.099827

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C2	1.533024
C1	H58	1.101026
C1	H59	1.101026
C1	H60	1.099646
C2	C3	1.533118
C2	C4	1.521090
C2	C57	1.521089
C3	H62	1.101032
C3	H61	1.101031
C3	H63	1.099651
C4	C30	1.410189
C4	C5	1.381813
C5	C6	1.410546
C5	H64	1.092646
C6	C7	1.458179
C6	C28	1.408813
C7	C8	1.348864
C7	H65	1.094980
C8	C9	1.458807
C8	H66	1.094800
C9	C10	1.407251
C9	C27	1.405325
C10	C11	1.386257
C10	H67	1.091708
C11	C12	1.401070
C11	H68	1.091747
C12	N13	1.407862
C12	C26	1.397358
N13	C14	1.390555
N13	C25	1.390494
C14	C19	1.416744
C14	C15	1.396510
C15	C16	1.391178
C15	H69	1.091064
C16	C17	1.403792
C16	H70	1.092597
C17	C18	1.390009
C17	H71	1.092067
C18	C19	1.398032
C18	H72	1.092559
C19	C20	1.445490
C20	C25	1.416755
C20	C21	1.398028
C21	C22	1.390032
C21	H73	1.092560
C22	C23	1.403791
C22	H74	1.092064
C23	C24	1.391211
C23	H75	1.092594
C24	C25	1.396531
C24	H76	1.091090
C26	C27	1.389134
C26	H77	1.091643
C27	H78	1.093193
C28	C29	1.390429
C28	H79	1.093221
C29	C30	1.394740
C29	H80	1.092495
C30	C31	1.458098
C31	C57	1.410187
C31	C32	1.394741
C32	C33	1.390431
C32	H81	1.092497
C33	C34	1.408809
C33	H82	1.093220
C34	C35	1.458186
C34	C56	1.410547
C35	C36	1.348866
C35	H83	1.094982
C36	C37	1.458809
C36	H84	1.094801
C37	C55	1.407253
C37	C38	1.405329
C38	C39	1.389136
C38	H85	1.093191
C39	C40	1.397349
C39	H86	1.091647
C40	N41	1.407877
C40	C54	1.401063
N41	C42	1.390536
N41	C53	1.390476
C42	C47	1.416746
C42	C43	1.396507
C43	C44	1.391177
C43	H87	1.091068
C44	C45	1.403794
C44	H88	1.092596
C45	C46	1.390011
C45	H89	1.092067
C46	C47	1.398035
C46	H90	1.092558
C47	C48	1.445498
C48	C53	1.416758
C48	C49	1.398028
C49	C50	1.390034
C49	H91	1.092561
C50	C51	1.403793
C50	H92	1.092064
C51	C52	1.391212
C51	H93	1.092593
C52	C53	1.396524
C52	H94	1.091093
C54	C55	1.386262
C54	H95	1.091750
C55	H96	1.091710
C56	C57	1.381813
C56	H97	1.092646

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	0.00044	-0.00972	-0.00927
y	3.26081	-2.85861	0.40220
z	-1.59993	1.39243	-0.20750
μ [Debye]			1.15059

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	2.86	23082	433.247	2.52	-6.00	1.33E-03	2.90E-04	6.00
2	singlet	NaN	3.21	25852	386.825	3.61E-02	5.80E-04	6.00E-01	-3.14E-01	6.78E-01
3	singlet	NaN	3.47	27986	357.329	2.46E-01	1.70	9.60E-04	-2.70E-04	1.70
4	singlet	NaN	3.60	29076	343.928	4.44E-02	8.89E-04	-6.28E-01	3.27E-01	7.09E-01
5	singlet	NaN	3.69	29788	335.711	5.34E-05	-1.03E-03	2.14E-02	1.13E-02	2.42E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.86Osc. strength : 2.52

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
190a	-5.8009	193a	-1.5164	3.39
191a	-5.5519	192a	-2.1927	95.36

2 singlet∆E (eV): 3.21Osc. strength : 3.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
189a	-6.0725	193a	-1.5164	3.5
190a	-5.8009	192a	-2.1927	94.47
191a	-5.5519	193a	-1.5164	1.11

3 singlet∆E (eV): 3.47Osc. strength : 2.46E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.6274	193a	-1.5164	1.55
189a	-6.0725	192a	-2.1927	94.66
190a	-5.8009	193a	-1.5164	2.71

4 singlet∆E (eV): 3.60Osc. strength : 4.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.6274	192a	-2.1927	4.74
190a	-5.8009	192a	-2.1927	1.18
191a	-5.5519	193a	-1.5164	91.33

5 singlet∆E (eV): 3.69Osc. strength : 5.34E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
188a	-6.2664	192a	-2.1927	93.94
188a	-6.2664	193a	-1.5164	5.44

TRIPLET

1 triplet∆E (eV): 1.77Osc. strength : 2.52

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
186a	-6.6274	193a	-1.5164	8.81
189a	-6.0725	192a	-2.1927	12.86
190a	-5.8009	193a	-1.5164	4.6
191a	-5.5519	192a	-2.1927	64.82

2 triplet∆E (eV): 2.14Osc. strength : 3.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
181a	-7.5510	193a	-1.5164	1.71
182a	-7.4037	193a	-1.5164	1.19
186a	-6.6274	192a	-2.1927	25.9
189a	-6.0725	193a	-1.5164	3.63
190a	-5.8009	192a	-2.1927	19.85
191a	-5.5519	193a	-1.5164	36.52

3 triplet∆E (eV): 2.94Osc. strength : 2.46E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
176a	-8.2935	193a	-1.5164	1.91
179a	-7.7159	197a	-0.5270	1.57
180a	-7.7148	198a	-0.5056	1.77
181a	-7.5510	192a	-2.1927	10.94
182a	-7.4037	192a	-2.1927	3.56
182a	-7.4037	196a	-0.5960	1.17
185a	-7.3388	200a	-0.0485	1.09
186a	-6.6274	193a	-1.5164	3.89
189a	-6.0725	192a	-2.1927	29.29
190a	-5.8009	193a	-1.5164	19.34

4 triplet∆E (eV): 3.06Osc. strength : 4.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
177a	-8.1192	207a	1.0593	1.77
178a	-8.0832	207a	1.0593	1.7
184a	-7.3448	195a	-0.8870	4.82
184a	-7.3448	204a	0.7131	1.4
186a	-6.6274	202a	0.0515	1.11
187a	-6.2666	194a	-0.8873	3.3
188a	-6.2664	195a	-0.8870	61.14
189a	-6.0725	202a	0.0515	4.51
190a	-5.8009	202a	0.0515	6.34
191a	-5.5519	202a	0.0515	2.73

5 triplet∆E (eV): 3.18Osc. strength : 5.34E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
176a	-8.2935	192a	-2.1927	1.82
186a	-6.6274	192a	-2.1927	8.78
189a	-6.0725	193a	-1.5164	16.29
190a	-5.8009	192a	-2.1927	55.79
190a	-5.8009	199a	-0.3532	1.16
191a	-5.5519	193a	-1.5164	2.1
191a	-5.5519	203a	0.3184	2.6

Report data

This HTML file

Title:	/workflow/mol_1 SOC
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/8
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C55H40N2
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO