/campaign/mol

JOB |

Atomic coordinates [Å]

97
/campaign/mol_1 SOC
C	2.314658	2.152219	-0.605479
C	2.866843	3.243206	-0.038234
C	4.299574	3.382024	0.218070
C	4.809031	4.572467	0.765555
C	6.176042	4.675433	0.989696
C	6.996232	3.599779	0.666061
C	6.402053	2.446918	0.128655
C	7.221884	1.253054	-0.224168
C	8.519685	1.391082	-0.736712
C	9.220617	0.238250	-1.071156
C	8.618665	-0.999325	-0.877138
C	7.320061	-1.041585	-0.346025
C	6.609601	-2.333650	-0.108043
C	7.291911	-3.561941	-0.100799
C	6.560486	-4.726772	0.103883
C	5.188230	-4.639718	0.300405
C	4.588391	-3.368534	0.298829
C	3.150858	-3.227453	0.529613
C	2.539571	-2.038597	0.700399
C	1.108714	-1.843695	0.914241
C	0.629620	-0.625647	1.423354
C	-0.728942	-0.405785	1.622973
C	-1.652895	-1.412455	1.327721
N	-3.032824	-1.223512	1.528204
C	-4.031125	-1.582206	0.625334
C	-3.920410	-1.994349	-0.704598
C	-5.093829	-2.260525	-1.401293
C	-6.351709	-2.125261	-0.794568
C	-6.458257	-1.697079	0.522960
C	-5.293499	-1.417127	1.242486
C	-5.041969	-0.928131	2.578174
C	-5.873133	-0.569359	3.641756
C	-5.299994	-0.118223	4.825773
C	-3.905034	-0.038177	4.956291
C	-3.055102	-0.390912	3.911491
C	-3.636113	-0.821261	2.717411
C	-1.190200	-2.635596	0.823273
C	0.162780	-2.838820	0.609711
N	5.300013	-2.258628	0.092891
N	6.652060	0.067286	-0.039867
N	5.095734	2.352250	-0.083530
C	0.897551	1.943752	-0.877533
C	0.470503	0.743520	-1.468536
C	-0.875868	0.481202	-1.694685
C	-1.841980	1.433882	-1.357162
N	-3.210611	1.201266	-1.575160
C	-4.227261	1.491977	-0.667308
C	-4.140479	1.896510	0.666712
C	-5.327154	2.093345	1.363804
C	-6.575360	1.893523	0.755261
C	-6.657061	1.468793	-0.565290
C	-5.478236	1.259642	-1.285616
C	-5.200249	0.793723	-2.624254
C	-6.011573	0.393477	-3.688247
C	-5.416041	-0.013704	-4.877076
C	-4.019410	-0.007040	-5.011857
C	-3.189157	0.388210	-3.966403
C	-3.790862	0.771652	-2.766503
C	-1.429057	2.650372	-0.794004
C	-0.088471	2.891760	-0.549534
H	3.001711	1.343293	-0.878577
H	2.248172	4.095677	0.257164
H	4.134461	5.396596	1.007751
H	6.600249	5.584812	1.422085
H	8.070676	3.637911	0.852811
H	8.954372	2.378748	-0.900016
H	10.225163	0.303280	-1.495674
H	9.144850	-1.912728	-1.155881
H	8.372459	-3.610351	-0.237149
H	7.061988	-5.697410	0.115788
H	4.582967	-5.533713	0.465410
H	2.581254	-4.160067	0.586985
H	3.179906	-1.148371	0.688897
H	1.340686	0.174041	1.644610
H	-1.079933	0.563750	1.979610
H	-2.949417	-2.088177	-1.191314
H	-5.031127	-2.561350	-2.449407
H	-7.252881	-2.339563	-1.372999
H	-7.437310	-1.566810	0.989329
H	-6.958498	-0.640232	3.539254
H	-5.937402	0.169020	5.664864
H	-3.472122	0.304406	5.899182
H	-1.972150	-0.336895	4.029072
H	-1.907595	-3.428137	0.604077
H	0.493904	-3.791860	0.192275
H	1.213636	-0.016453	-1.721514
H	-1.182982	-0.480122	-2.108206
H	-3.177669	2.033547	1.159089
H	-5.280702	2.388104	2.414369
H	-7.487562	2.055457	1.333517
H	-7.627133	1.287316	-1.033534
H	-7.098963	0.399385	-3.582782
H	-6.037388	-0.333049	-5.716584
H	-3.569146	-0.314355	-5.958750
H	-2.105753	0.402148	-4.089621
H	-2.175777	3.411124	-0.561482
H	0.199010	3.846810	-0.105673

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C42	1.457966
C1	C2	1.347935
C1	H61	1.095895
C2	C3	1.462081
C2	H62	1.093947
C3	C4	1.405859
C3	N41	1.336139
C4	C5	1.389086
C4	H63	1.092196
C5	C6	1.390857
C5	H64	1.092649
C6	C7	1.403903
C6	H65	1.091219
C7	C8	1.490610
C7	N41	1.326821
C8	C9	1.402156
C8	N40	1.328425
C9	C10	1.390029
C9	H66	1.091378
C10	C11	1.389813
C10	H67	1.092500
C11	C12	1.403652
C11	H68	1.090355
C12	C13	1.493593
C12	N40	1.330245
C13	C14	1.405097
C13	N39	1.327036
C14	C15	1.390578
C14	H69	1.090192
C15	C16	1.388987
C15	H70	1.092604
C16	C17	1.405602
C16	H71	1.092152
C17	C18	1.462760
C17	N39	1.334432
C18	C19	1.347671
C18	H72	1.094308
C19	C20	1.459817
C19	H73	1.096660
C20	C38	1.406344
C20	C21	1.404410
C21	C22	1.390639
C21	H74	1.092735
C22	C23	1.397944
C22	H75	1.091047
C23	N24	1.407159
C23	C37	1.401652
N24	C25	1.392997
N24	C36	1.392830
C25	C30	1.414820
C25	C26	1.396724
C26	C27	1.390376
C26	H76	1.090194
C27	C28	1.403094
C27	H77	1.092232
C28	C29	1.389450
C28	H78	1.092071
C29	C30	1.397409
C29	H79	1.092252
C30	C31	1.444454
C31	C36	1.416771
C31	C32	1.396695
C32	C33	1.390650
C32	H80	1.092496
C33	C34	1.403337
C33	H81	1.092186
C34	C35	1.392269
C34	H82	1.092620
C35	C36	1.395923
C35	H83	1.090655
C37	C38	1.384725
C37	H84	1.091249
C38	H85	1.091870
C42	C60	1.406607
C42	C43	1.404354
C43	C44	1.390205
C43	H86	1.092613
C44	C45	1.398175
C44	H87	1.090625
C45	N46	1.405270
C45	C59	1.402676
N46	C47	1.393659
N46	C58	1.393039
C47	C52	1.414646
C47	C48	1.396706
C48	C49	1.390280
C48	H88	1.090054
C49	C50	1.402951
C49	H89	1.092121
C50	C51	1.389577
C50	H90	1.092115
C51	C52	1.397227
C51	H91	1.092349
C52	C53	1.444406
C53	C58	1.416719
C53	C54	1.396612
C54	C55	1.390600
C54	H92	1.092508
C55	C56	1.403135
C55	H93	1.092166
C56	C57	1.392306
C56	H94	1.092605
C57	C58	1.396007
C57	H95	1.090477
C59	C60	1.383909
C59	H96	1.091055
C60	H97	1.091686

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-7.79564	3.76204	-4.03359
y	-0.19004	-0.63541	-0.82546
z	0.28977	-0.54034	-0.25057
μ [Debye]			10.48442

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	3.18	25679	389.420	9.16E-02	-7.64E-01	-5.71E-01	-5.14E-01	1.08
2	singlet	NaN	3.26	26333	379.749	2.05E-01	1.58	-1.89E-01	-1.29E-01	1.60
3	singlet	NaN	3.31	26724	374.200	4.60E-01	2.38	2.77E-03	8.93E-02	2.38
4	singlet	NaN	3.37	27204	367.593	3.14E-01	1.95	4.42E-02	-1.59E-02	1.95
5	singlet	NaN	3.59	28939	345.552	1.76E-02	-4.15E-01	-4.80E-02	-1.61E-01	4.48E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.18Osc. strength : 9.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
199a	-5.6156	201a	-1.7755	12.49
199a	-5.6156	202a	-1.7216	10.91
200a	-5.5303	201a	-1.7755	60.53
200a	-5.5303	202a	-1.7216	11.58

2 singlet∆E (eV): 3.26Osc. strength : 2.05E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
199a	-5.6156	201a	-1.7755	19.08
199a	-5.6156	202a	-1.7216	6.16
200a	-5.5303	201a	-1.7755	34.97
200a	-5.5303	202a	-1.7216	37.79

3 singlet∆E (eV): 3.31Osc. strength : 4.60E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
199a	-5.6156	201a	-1.7755	50.33
199a	-5.6156	202a	-1.7216	2.83
200a	-5.5303	201a	-1.7755	1.05
200a	-5.5303	202a	-1.7216	43.79

4 singlet∆E (eV): 3.37Osc. strength : 3.14E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
199a	-5.6156	201a	-1.7755	15.71
199a	-5.6156	202a	-1.7216	76.55
200a	-5.5303	201a	-1.7755	1.32
200a	-5.5303	202a	-1.7216	3.77

5 singlet∆E (eV): 3.59Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
198a	-5.8496	201a	-1.7755	96.87

TRIPLET

1 triplet∆E (eV): 2.09Osc. strength : 9.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
192a	-7.1040	201a	-1.7755	1.65
195a	-6.3816	201a	-1.7755	18.58
196a	-6.3176	201a	-1.7755	7.18
197a	-6.2883	201a	-1.7755	12.04
198a	-5.8496	201a	-1.7755	1.3
199a	-5.6156	201a	-1.7755	24.41
200a	-5.5303	201a	-1.7755	21.99

2 triplet∆E (eV): 2.15Osc. strength : 2.05E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
192a	-7.1040	202a	-1.7216	1.92
192a	-7.1040	203a	-1.4748	1.05
195a	-6.3816	202a	-1.7216	8.01
196a	-6.3176	202a	-1.7216	1.33
197a	-6.2883	202a	-1.7216	30.06
197a	-6.2883	204a	-1.2937	1.06
198a	-5.8496	202a	-1.7216	1.23
199a	-5.6156	202a	-1.7216	17.89
200a	-5.5303	202a	-1.7216	23.05

3 triplet∆E (eV): 2.97Osc. strength : 4.60E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
184a	-8.0161	203a	-1.4748	1.21
184a	-8.0161	204a	-1.2937	1.24
187a	-7.6041	203a	-1.4748	1.36
187a	-7.6041	204a	-1.2937	2.87
192a	-7.1040	202a	-1.7216	2.61
192a	-7.1040	203a	-1.4748	18.78
192a	-7.1040	204a	-1.2937	1.19
195a	-6.3816	201a	-1.7755	1.32
195a	-6.3816	202a	-1.7216	2.21
195a	-6.3816	203a	-1.4748	12.54

Warning: Σc²_i < 50 %

4 triplet∆E (eV): 2.99Osc. strength : 3.14E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
185a	-7.6938	216a	1.1089	1.23
190a	-7.2516	206a	-0.6483	2.53
193a	-7.0744	205a	-0.7975	1.9
195a	-6.3816	206a	-0.6483	2.82
195a	-6.3816	213a	0.3470	1.07
196a	-6.3176	206a	-0.6483	14.57
197a	-6.2883	211a	0.0506	1.71
198a	-5.8496	201a	-1.7755	1.91
198a	-5.8496	205a	-0.7975	41.46
198a	-5.8496	207a	-0.4669	1.02

5 triplet∆E (eV): 3.04Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
185a	-7.6938	218a	1.2946	1.02
190a	-7.2516	205a	-0.7975	2.44
193a	-7.0744	206a	-0.6483	2.4
193a	-7.0744	215a	0.7976	1.03
195a	-6.3816	205a	-0.7975	3.94
195a	-6.3816	211a	0.0506	1.19
196a	-6.3176	205a	-0.7975	19.25
197a	-6.2883	213a	0.3470	1.5
198a	-5.8496	206a	-0.6483	38.05
199a	-5.6156	211a	0.0506	5.68

Report data

This HTML file

Title:	/campaign/mol_1 SOC
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/26
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C55H37N5
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO