thiophanate_CONF16_gas

Title:	thiophanate_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396592
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF16_gas
S	0.289314	-0.438757	2.341720
S	-3.439595	-2.048973	0.789178
O	2.940974	2.782455	0.071114
O	-2.568496	2.482541	-0.240105
O	3.002059	0.856486	-1.091418
O	-0.814846	1.265886	-0.942077
N	1.510886	-1.083528	0.068259
N	-1.169612	-1.372115	-0.477528
N	1.897945	1.036353	0.909025
N	-2.704748	0.292943	-0.075356
C	0.935413	-2.376677	0.033473
C	-0.427526	-2.533752	-0.243395
C	1.741324	-3.486853	0.220467
C	-0.962583	-3.812777	-0.316509
C	1.201821	-4.760785	0.150625
C	-0.149263	-4.916168	-0.113577
C	1.268297	-0.190932	1.040409
C	-2.361487	-1.050419	0.046860
C	2.646875	1.506401	-0.137258
C	-1.921426	1.347896	-0.457208
C	3.726739	3.456474	-0.919414
C	-1.911481	3.704416	-0.594419
C	2.888921	3.927986	-2.087160
C	-0.879893	4.129045	0.428007
H	2.790401	-3.343034	0.443587
H	-2.011063	-3.940947	-0.534464
H	2.172103	-0.822584	-0.655927
H	-0.635219	-0.587162	-0.840282
H	1.832857	-5.624453	0.309302
H	-0.580196	-5.906554	-0.171493
H	1.679159	1.674869	1.658919
H	-3.610277	0.502925	0.318121
H	4.541233	2.812800	-1.254047
H	4.160729	4.301839	-0.387610
H	-2.719407	4.432507	-0.648918
H	-1.467530	3.617209	-1.587600
H	2.480065	3.092914	-2.653419
H	2.067235	4.562288	-1.753707
H	3.511484	4.516463	-2.761958
H	-0.523270	5.129901	0.181003
H	-1.307094	4.166665	1.429900
H	-0.018726	3.463547	0.436696

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.647190
S2	C18	1.646348
O3	C19	1.325981
O3	C21	1.432785
O4	C22	1.431847
O4	C20	1.324104
O5	C19	1.207877
O6	C20	1.210926
N7	H27	1.014764
N7	C11	1.415844
N7	C17	1.341884
N8	H28	1.016522
N8	C12	1.398181
N8	C18	1.341282
N9	C19	1.369872
N9	C17	1.385621
N9	H31	1.008916
N10	H32	1.009405
N10	C18	1.391900
N10	C20	1.368331
C11	C13	1.384540
C11	C12	1.399618
C12	C14	1.388358
C13	H25	1.082141
C13	C15	1.385223
C14	H26	1.078537
C14	C16	1.385692
C15	H29	1.081345
C15	C16	1.385415
C16	H30	1.081629
C21	H33	1.090732
C21	H34	1.088947
C21	C23	1.512578
C22	H36	1.091378
C22	H35	1.088959
C22	C24	1.513221
C23	H39	1.090524
C23	H38	1.090274
C23	H37	1.088649
C24	H40	1.090827
C24	H41	1.089819
C24	H42	1.088380

Total SCF energy

	Value	Units
Total Energy	-1860.83305278	Eh
Nuclear Repulsion	2522.46870655	Eh
Electronic Energy	-4383.30175933	Eh
One Electron Energy	-7569.68681850	Eh
Two Electron Energy	3186.38505917	Eh
Potential Energy	-3716.01754494	Eh
Kinetic Energy	1855.18449216	Eh
Virial Ratio	2.00304474
Dispersion correction	-0.024282624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01676	-9.61383	1.40293
y	21.58449	-19.32207	2.26242
z	-9.30713	8.06533	-1.24180
μ [Debye]			7.46649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83305278	Eh
Final Single Point Energy	-1860.8573354
Nuclear Repulsion	2522.46870655	Eh
Dispersion correction	-0.024282624	Eh

Report data

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