esprocarb_CONF91_gas

Title:	esprocarb_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368073
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_CONF91_gas
S	-0.419174	2.123067	0.604176
O	0.304980	-0.114427	1.777674
N	1.725203	0.602925	0.152508
C	2.657459	-0.504092	0.397163
C	2.557949	-1.594916	-0.683056
C	4.079263	0.015572	0.600937
C	3.508959	-2.750373	-0.375108
C	1.133934	-2.124909	-0.823433
C	1.975480	1.518786	-0.950288
C	0.614151	0.680327	0.920985
C	1.212885	1.213266	-2.232900
C	-1.958273	1.511563	1.352914
C	-2.600192	0.434175	0.530650
C	-3.133727	0.729171	-0.722024
C	-2.657949	-0.875009	0.992283
C	-3.713298	-0.262141	-1.495247
C	-3.239799	-1.870327	0.218715
C	-3.766272	-1.568323	-1.026548
H	2.336844	-0.951121	1.338778
H	2.867228	-1.159488	-1.641948
H	4.576066	0.281741	-0.334055
H	4.079264	0.890957	1.250097
H	4.693635	-0.743165	1.082872
H	3.382263	-3.553056	-1.102290
H	4.557029	-2.453672	-0.403636
H	3.306381	-3.171537	0.612515
H	1.088215	-2.889537	-1.600264
H	0.791724	-2.577173	0.108676
H	0.414861	-1.351178	-1.088844
H	1.769358	2.543021	-0.630929
H	3.045752	1.501063	-1.152975
H	1.425588	1.982902	-2.975925
H	1.503935	0.254039	-2.657743
H	0.137412	1.200757	-2.064517
H	-2.595571	2.395753	1.412258
H	-1.753766	1.182142	2.369712
H	-3.084928	1.744539	-1.098057
H	-2.234051	-1.119792	1.956775
H	-4.124095	-0.016705	-2.465919
H	-3.274749	-2.885979	0.590574
H	-4.216583	-2.344813	-1.630775

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	1.802672
S1	C12	1.817518
O2	C10	1.208775
N3	C9	1.455197
N3	C4	1.467802
N3	C10	1.353139
C4	C6	1.527449
C4	H19	1.090536
C4	C5	1.538399
C5	C7	1.527852
C5	H20	1.097600
C5	C8	1.525915
C6	H22	1.089820
C6	H21	1.091728
C6	H23	1.088759
C7	H26	1.092619
C7	H25	1.089631
C7	H24	1.090479
C8	H27	1.090969
C8	H29	1.089114
C8	H28	1.091090
C9	H30	1.092490
C9	H31	1.089439
C9	C11	1.523150
C11	H33	1.088723
C11	H32	1.090719
C11	H34	1.088647
C12	H36	1.088218
C12	H35	1.091541
C12	C13	1.499648
C13	C14	1.393153
C13	C15	1.389390
C14	H37	1.083861
C14	C16	1.384368
C15	C17	1.388386
C15	H38	1.081597
C16	H39	1.082219
C16	C18	1.388739
C17	H40	1.082150
C17	C18	1.385301
C18	H41	1.082038

Total SCF energy

	Value	Units
Total Energy	-1113.71802990	Eh
Nuclear Repulsion	1538.99630175	Eh
Electronic Energy	-2652.71433165	Eh
One Electron Energy	-4578.05367951	Eh
Two Electron Energy	1925.33934786	Eh
Potential Energy	-2223.40726968	Eh
Kinetic Energy	1109.68923978	Eh
Virial Ratio	2.00363056
Dispersion correction	-0.021743329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.01281	-17.43445	0.57836
y	-10.43643	10.51717	0.08074
z	-9.50337	8.73594	-0.76742
μ [Debye]			2.45117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7180299	Eh
Final Single Point Energy	-1113.73977323
Nuclear Repulsion	1538.99630175	Eh
Dispersion correction	-0.021743329	Eh

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