/campaign/mol

JOB |

Atomic coordinates [Å]

80
/campaign/mol_2 SOC
C	-3.790290	0.571022	0.395887
C	-2.902169	-0.247936	-0.208572
C	-1.458415	-0.147683	-0.138410
C	-0.734965	0.813147	0.556774
N	0.604441	0.902061	0.620878
C	1.398466	0.044422	-0.000659
C	2.822551	0.253084	0.150499
C	3.814347	-0.487902	-0.394019
C	5.242543	-0.259419	-0.226996
C	5.776289	0.769401	0.571568
C	7.145114	0.939831	0.701764
C	8.032612	0.093345	0.022311
N	9.421171	0.272025	0.150600
C	10.337463	-0.713735	0.505583
C	10.117903	-2.049588	0.848406
C	11.224796	-2.819238	1.192141
C	12.519882	-2.278261	1.202800
C	12.730944	-0.943298	0.877950
C	11.635665	-0.147861	0.529013
C	11.489324	1.244572	0.169031
C	12.393451	2.298089	0.005568
C	11.915220	3.544105	-0.382949
C	10.545823	3.741116	-0.619402
C	9.625113	2.709617	-0.464208
C	10.108383	1.464611	-0.055956
C	7.520706	-0.930789	-0.780557
C	6.147647	-1.104896	-0.891761
C	0.792896	-1.016322	-0.768838
N	1.399576	-1.977006	-1.463898
S	0.233426	-2.893526	-2.127216
N	-1.081534	-2.121546	-1.568476
C	-0.646466	-1.101550	-0.830202
C	-5.242125	0.475881	0.328297
C	-6.021494	1.400816	1.044329
C	-7.409154	1.351750	1.026110
C	-8.064432	0.376647	0.268371
N	-9.469365	0.323746	0.235377
C	-10.314806	1.384658	-0.074598
C	-9.999049	2.690938	-0.454222
C	-11.052689	3.555026	-0.735094
C	-12.389155	3.134868	-0.648600
C	-12.697606	1.828627	-0.286968
C	-11.657533	0.939891	0.000529
C	-11.613149	-0.455607	0.375316
C	-12.594851	-1.420499	0.619179
C	-12.204960	-2.700205	0.996798
C	-10.845717	-3.018610	1.142602
C	-9.848918	-2.077148	0.906432
C	-10.245363	-0.798084	0.510128
C	-7.303983	-0.547751	-0.461253
C	-5.919546	-0.502076	-0.424123
H	-3.415686	1.398473	1.007432
H	-3.260861	-1.082021	-0.818201
H	-1.270986	1.586738	1.116412
H	3.044283	1.118051	0.781395
H	3.537870	-1.338979	-1.021636
H	5.107298	1.438324	1.116193
H	7.544397	1.724273	1.347354
H	9.113731	-2.475959	0.856111
H	11.078527	-3.867468	1.463253
H	13.366180	-2.912108	1.475895
H	13.736972	-0.517754	0.898773
H	13.460841	2.140207	0.176904
H	12.609508	4.376933	-0.513080
H	10.191820	4.724825	-0.936678
H	8.564546	2.869454	-0.663967
H	8.207982	-1.579155	-1.327002
H	5.756924	-1.906664	-1.523488
H	-5.521131	2.166705	1.642707
H	-7.996478	2.061712	1.611274
H	-8.963131	3.023157	-0.536724
H	-10.831135	4.582513	-1.033227
H	-13.191294	3.840651	-0.874456
H	-13.737182	1.497195	-0.231724
H	-13.653039	-1.168179	0.518182
H	-12.960788	-3.464600	1.189152
H	-10.560651	-4.026763	1.452522
H	-8.795556	-2.330310	1.035598
H	-7.814440	-1.295247	-1.071438
H	-5.353197	-1.231370	-1.006468

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C33	1.456518
C1	C2	1.350860
C1	H52	1.094984
C2	C3	1.448930
C2	H53	1.093620
C3	C32	1.430979
C3	C4	1.389192
C4	N5	1.343884
C4	H54	1.094969
N5	C6	1.323755
C6	C7	1.447207
C6	C28	1.442911
C7	C8	1.352486
C7	H55	1.093326
C8	C9	1.455969
C8	H56	1.093012
C9	C10	1.407501
C9	C27	1.405687
C10	C11	1.385525
C10	H57	1.091615
C11	C12	1.402087
C11	H58	1.091587
C12	N13	1.405874
C12	C26	1.398390
N13	C14	1.391879
N13	C25	1.391829
C14	C19	1.416365
C14	C15	1.396509
C15	C16	1.391304
C15	H59	1.090969
C16	C17	1.403573
C16	H60	1.092558
C17	C18	1.390036
C17	H61	1.092045
C18	C19	1.397896
C18	H62	1.092526
C19	C20	1.445639
C20	C25	1.416345
C20	C21	1.397878
C21	C22	1.390038
C21	H63	1.092522
C22	C23	1.403557
C22	H64	1.092050
C23	C24	1.391324
C23	H65	1.092550
C24	C25	1.396517
C24	H66	1.090988
C26	C27	1.388514
C26	H67	1.091480
C27	H68	1.092966
C28	C32	1.443188
C28	N29	1.331947
N29	S30	1.624779
S30	N31	1.623965
N31	C32	1.332188
C33	C51	1.407635
C33	C34	1.405568
C34	C35	1.388647
C34	H69	1.093163
C35	C36	1.397993
C35	H70	1.091518
C36	N37	1.406316
C36	C50	1.401836
N37	C38	1.391542
N37	C49	1.391461
C38	C43	1.416467
C38	C39	1.396490
C39	C40	1.391292
C39	H71	1.091010
C40	C41	1.403622
C40	H72	1.092565
C41	C42	1.390031
C41	H73	1.092047
C42	C43	1.397948
C42	H74	1.092528
C43	C44	1.445631
C44	C49	1.416440
C44	C45	1.397936
C45	C46	1.390057
C45	H75	1.092533
C46	C47	1.403632
C46	H76	1.092051
C47	C48	1.391307
C47	H77	1.092559
C48	C49	1.396506
C48	H78	1.091030
C50	C51	1.385688
C50	H79	1.091624
C51	H80	1.091671

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81202	1.01961	-0.79240
y	8.89953	-8.03152	0.86801
z	6.49584	-5.84749	0.64836
μ [Debye]			3.41181

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	2.13	17177	582.191	1.06	-4.51	-1.89E-02	-2.06E-03	4.51
2	singlet	NaN	2.42	19559	511.287	5.96E-03	-1.61E-01	-2.18E-01	-1.62E-01	3.16E-01
3	singlet	NaN	2.76	22244	449.573	1.07E-01	-1.26	1.26E-02	1.06E-02	1.26
4	singlet	NaN	2.84	22873	437.205	2.00E-05	3.06E-03	-1.58E-02	5.40E-03	1.70E-02
5	singlet	NaN	2.86	23032	434.176	1.64E-05	-5.10E-03	1.36E-02	-4.83E-03	1.54E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.13Osc. strength : 1.06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
174a	-5.6856	175a	-3.1315	97.99

2 singlet∆E (eV): 2.42Osc. strength : 5.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
173a	-5.9202	175a	-3.1315	99.02

3 singlet∆E (eV): 2.76Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
172a	-6.3012	175a	-3.1315	96.71
174a	-5.6856	176a	-1.7715	1.38

4 singlet∆E (eV): 2.84Osc. strength : 2.00E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
170a	-6.3254	175a	-3.1315	99.48

5 singlet∆E (eV): 2.86Osc. strength : 1.64E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
171a	-6.3222	175a	-3.1315	99.48

TRIPLET

1 triplet∆E (eV): 1.11Osc. strength : 1.06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
163a	-7.9540	175a	-3.1315	2.11
169a	-7.1672	177a	-1.3910	1.72
172a	-6.3012	175a	-3.1315	28.68
174a	-5.6856	175a	-3.1315	60.04
174a	-5.6856	176a	-1.7715	1.77

2 triplet∆E (eV): 2.15Osc. strength : 5.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
169a	-7.1672	175a	-3.1315	13.72
169a	-7.1672	176a	-1.7715	2.52
172a	-6.3012	177a	-1.3910	1.73
173a	-5.9202	175a	-3.1315	61.4
173a	-5.9202	176a	-1.7715	2.03
174a	-5.6856	176a	-1.7715	1.24
174a	-5.6856	177a	-1.3910	11.54

3 triplet∆E (eV): 2.43Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
163a	-7.9540	175a	-3.1315	5.66
172a	-6.3012	175a	-3.1315	54.97
173a	-5.9202	177a	-1.3910	1.93
174a	-5.6856	175a	-3.1315	26.05
174a	-5.6856	176a	-1.7715	5.75

4 triplet∆E (eV): 2.55Osc. strength : 2.00E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
157a	-9.1010	175a	-3.1315	1.37
163a	-7.9540	175a	-3.1315	1.45
164a	-7.8078	180a	-0.5939	1.48
169a	-7.1672	175a	-3.1315	4.31
169a	-7.1672	176a	-1.7715	3.52
169a	-7.1672	177a	-1.3910	2.18
172a	-6.3012	175a	-3.1315	2.82
172a	-6.3012	176a	-1.7715	10.25
172a	-6.3012	177a	-1.3910	3.33
173a	-5.9202	175a	-3.1315	21.22

5 triplet∆E (eV): 2.66Osc. strength : 1.64E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
157a	-9.1010	175a	-3.1315	1.12
159a	-8.8939	175a	-3.1315	1.29
163a	-7.9540	175a	-3.1315	4.04
165a	-7.7967	181a	-0.5793	2.17
169a	-7.1672	175a	-3.1315	13.09
169a	-7.1672	176a	-1.7715	2.56
169a	-7.1672	177a	-1.3910	5.62
172a	-6.3012	175a	-3.1315	1.19
172a	-6.3012	176a	-1.7715	4.78
172a	-6.3012	177a	-1.3910	5.9

Warning: Σc²_i < 50 %

Report data

This HTML file

Title:	/campaign/mol_2 SOC
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/44
Program:	Orca 5.0.3 - RELEASE
Author:	Garcia, Sergio
Formula:	C45H29N5S
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO