esprocarb_CONF92_gas

Title:	esprocarb_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368072
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF92_gas
S	-0.404708	2.206594	-0.527300
O	0.474912	0.018673	-1.695525
N	1.749575	0.735887	0.038522
C	2.677039	-0.401996	-0.034486
C	2.001783	-1.785152	0.050094
C	3.605630	-0.249923	-1.236666
C	3.056922	-2.855293	0.329081
C	0.921785	-1.846587	1.124786
C	2.048875	1.773492	1.011933
C	0.707925	0.810160	-0.812340
C	1.460890	1.510684	2.388067
C	-1.881472	1.511059	-1.326086
C	-2.452522	0.360856	-0.550365
C	-2.972237	0.562571	0.726301
C	-2.454313	-0.923933	-1.078760
C	-3.484967	-0.495742	1.456585
C	-2.970248	-1.986412	-0.348899
C	-3.484191	-1.776815	0.920387
H	3.283540	-0.310462	0.873655
H	1.540763	-2.008705	-0.912925
H	3.059647	-0.373446	-2.170656
H	4.068632	0.737740	-1.241390
H	4.410610	-0.983139	-1.212868
H	2.589982	-3.838269	0.399076
H	3.813003	-2.917955	-0.453001
H	3.570697	-2.672545	1.276469
H	0.503868	-2.852477	1.178197
H	1.329308	-1.613730	2.111733
H	0.088094	-1.171694	0.936572
H	3.136396	1.858188	1.074137
H	1.714120	2.742558	0.638776
H	1.854658	0.591208	2.821314
H	1.704947	2.328960	3.066170
H	0.376628	1.422882	2.334297
H	-1.639084	1.232393	-2.349784
H	-2.581689	2.347528	-1.366982
H	-2.962425	1.557379	1.156164
H	-2.037678	-1.097257	-2.061898
H	-3.884978	-0.322346	2.447127
H	-2.961452	-2.981795	-0.773335
H	-3.881932	-2.605482	1.491325

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	C10	1.808101
S1	C12	1.817322
O2	C10	1.208620
N3	C9	1.453868
N3	C4	1.469795
N3	C10	1.347040
C4	H19	1.095875
C4	C5	1.541507
C4	C6	1.526645
C5	C8	1.524839
C5	C7	1.528514
C5	H20	1.090835
C6	H22	1.090812
C6	H21	1.088895
C6	H23	1.089112
C7	H26	1.093117
C7	H24	1.090493
C7	H25	1.089604
C8	H28	1.092869
C8	H29	1.089011
C8	H27	1.090560
C9	H30	1.092586
C9	C11	1.519388
C9	H31	1.091053
C11	H32	1.090042
C11	H33	1.090396
C11	H34	1.089139
C12	C13	1.500269
C12	H35	1.088285
C12	H36	1.091630
C13	C14	1.393079
C13	C15	1.389204
C14	H37	1.083753
C14	C16	1.384281
C15	H38	1.081751
C15	C17	1.388434
C16	H39	1.082242
C16	C18	1.388761
C17	H40	1.082132
C17	C18	1.385336
C18	H41	1.082062

Total SCF energy

	Value	Units
Total Energy	-1113.71716139	Eh
Nuclear Repulsion	1554.95377949	Eh
Electronic Energy	-2668.67094088	Eh
One Electron Energy	-4610.03749127	Eh
Two Electron Energy	1941.36655040	Eh
Potential Energy	-2223.40873263	Eh
Kinetic Energy	1109.69157124	Eh
Virial Ratio	2.00362767
Dispersion correction	-0.022575307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25425	-15.78475	0.46950
y	-10.37534	10.47797	0.10263
z	8.89870	-8.16109	0.73761
μ [Debye]			2.23770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71716139	Eh
Final Single Point Energy	-1113.73973669
Nuclear Repulsion	1554.95377949	Eh
Dispersion correction	-0.022575307	Eh

Report data

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