thiophanate_CONF74_octanol

Title:	thiophanate_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467401
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF74_octanol
S	0.700814	3.189405	-0.624285
S	-0.932100	-2.994687	0.046673
O	0.980541	-0.293063	-2.915998
O	2.826995	-0.824708	1.898954
O	2.037187	0.170209	-0.996474
O	1.051618	0.525512	2.171106
N	-1.538782	1.974400	-0.016708
N	-1.192267	-0.555479	1.130080
N	-0.178835	0.717770	-1.333905
N	0.841977	-1.609505	1.360784
C	-2.585923	1.041107	-0.008195
C	-2.430682	-0.235003	0.553201
C	-3.837387	1.415853	-0.490676
C	-3.513183	-1.105063	0.604089
C	-4.911850	0.543523	-0.441110
C	-4.746467	-0.722923	0.101046
C	-0.337824	1.842565	-0.682845
C	-0.451182	-1.635449	0.877756
C	1.026021	0.240738	-1.676931
C	1.545292	-0.528432	1.836034
C	2.153983	-0.923714	-3.419529
C	3.742886	0.211878	2.293885
C	3.172945	0.065428	-3.942393
C	3.841163	0.348315	3.793623
H	-3.956757	2.402664	-0.921173
H	-3.393285	-2.077499	1.058098
H	-1.787196	2.923984	0.214172
H	-0.704242	0.222347	1.570621
H	-5.873822	0.851748	-0.829529
H	-5.579673	-1.411726	0.149495
H	1.379751	-2.431610	1.120650
H	1.802256	-1.557633	-4.234096
H	2.597038	-1.578821	-2.666827
H	3.464548	1.153559	1.819260
H	4.696530	-0.103247	1.873984
H	3.998071	-0.475454	-4.408327
H	2.737507	0.718736	-4.699217
H	3.588204	0.686396	-3.150220
H	4.614467	1.080349	4.029458
H	2.910609	0.694771	4.241331
H	4.124611	-0.594500	4.261774

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.701816
S2	C18	1.664184
O3	C21	1.424159
O3	C19	1.349926
O4	C20	1.317005
O4	C22	1.438519
O5	C19	1.220841
O6	C20	1.211109
N7	H27	1.008328
N7	C11	1.402716
N7	C17	1.379645
N8	C18	1.333870
N8	H28	1.018459
N8	C12	1.403270
N9	C17	1.309321
N9	C19	1.340487
N10	C18	1.380670
N10	H31	1.011297
N10	C20	1.374494
C11	C13	1.392618
C11	C12	1.402755
C12	C14	1.389749
C13	C15	1.384878
C13	H25	1.083223
C14	C16	1.385667
C14	H26	1.079876
C15	H29	1.082249
C15	C16	1.387505
C16	H30	1.082141
C21	H33	1.091798
C21	H32	1.090452
C21	C23	1.513298
C22	C24	1.509135
C22	H34	1.090644
C22	H35	1.088603
C23	H36	1.091092
C23	H37	1.090505
C23	H38	1.088843
C24	H39	1.090638
C24	H40	1.089222
C24	H41	1.090141

Solvation input


CPCM Dielectric	-0.10935010Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.37396035	Eh
Nuclear Repulsion	2521.91505216	Eh
Electronic Energy	-4382.28901251	Eh
One Electron Energy	-7596.23627508	Eh
Two Electron Energy	3213.94726257	Eh
Potential Energy	-3715.03693550	Eh
Kinetic Energy	1854.66297515	Eh
Virial Ratio	2.00307926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.78522	-14.15788	-0.37266
y	-0.14545	-1.66206	-1.80751
z	-0.17134	2.23621	2.06487
μ [Debye]			7.03930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37396035	Eh
Dispersion correction	-0.02366358	Eh
Final Single Point Energy	-1860.39762393	Eh
CPCM Dielectric	-0.1093501	Eh
Nuclear Repulsion	2521.91505216	Eh

Report data

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