esprocarb_CONF9_gas

Title:	esprocarb_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368075
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_CONF9_gas
S	-0.494036	1.936767	0.053893
O	0.364822	0.070429	1.699392
N	1.762507	0.525853	-0.034925
C	2.713288	-0.511637	0.377405
C	2.652312	-1.738681	-0.553436
C	4.117668	0.066279	0.519824
C	3.521249	-2.870937	-0.008827
C	1.220887	-2.229948	-0.748409
C	2.017897	1.257406	-1.265036
C	0.632869	0.686866	0.693572
C	2.580814	2.658839	-1.066674
C	-1.971611	1.535463	1.033439
C	-2.746067	0.386779	0.460827
C	-2.659103	-0.885217	1.016173
C	-3.558831	0.578968	-0.653321
C	-3.370482	-1.942554	0.466168
C	-4.269542	-0.474846	-1.202813
C	-4.175865	-1.741989	-0.643869
H	2.386298	-0.837329	1.365302
H	3.055891	-1.457152	-1.534714
H	4.561969	0.329397	-0.442537
H	4.104475	0.958269	1.145431
H	4.782260	-0.651974	0.996960
H	3.210653	-3.151864	1.000308
H	3.429870	-3.758516	-0.635411
H	4.579062	-2.612347	0.026745
H	1.207627	-3.122908	-1.374776
H	0.758042	-2.487253	0.205826
H	0.583874	-1.488491	-1.230111
H	2.717208	0.667199	-1.858035
H	1.101859	1.304023	-1.858495
H	3.547060	2.635925	-0.564902
H	2.717968	3.142422	-2.034385
H	1.910684	3.284292	-0.478402
H	-2.562371	2.452645	1.018611
H	-1.664919	1.354769	2.062015
H	-2.023810	-1.049355	1.875864
H	-3.632525	1.564711	-1.098031
H	-3.293487	-2.927054	0.908934
H	-4.898801	-0.307589	-2.067235
H	-4.730744	-2.567016	-1.071035

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	1.800377
S1	C12	1.817631
O2	C10	1.209759
N3	C9	1.453811
N3	C4	1.466419
N3	C10	1.353778
C4	C6	1.525304
C4	H19	1.090384
C4	C5	1.541370
C5	H20	1.097744
C5	C8	1.525888
C5	C7	1.527630
C6	H22	1.089589
C6	H21	1.092142
C6	H23	1.088682
C7	H26	1.089542
C7	H25	1.090300
C7	H24	1.092586
C8	H27	1.090820
C8	H28	1.091328
C8	H29	1.089762
C9	H30	1.090426
C9	C11	1.523233
C9	H31	1.092471
C11	H32	1.089005
C11	H33	1.090472
C11	H34	1.089188
C12	C13	1.499047
C12	H36	1.088430
C12	H35	1.091073
C13	C15	1.392425
C13	C14	1.390664
C14	H37	1.081484
C14	C16	1.387994
C15	H38	1.083922
C15	C17	1.384766
C16	H39	1.082225
C16	C18	1.386020
C17	C18	1.388108
C17	H40	1.082205
C18	H41	1.082142

Total SCF energy

	Value	Units
Total Energy	-1113.72021417	Eh
Nuclear Repulsion	1514.20675066	Eh
Electronic Energy	-2627.92696483	Eh
One Electron Energy	-4528.41080510	Eh
Two Electron Energy	1900.48384026	Eh
Potential Energy	-2223.40273719	Eh
Kinetic Energy	1109.68252302	Eh
Virial Ratio	2.00363860
Dispersion correction	-0.020406907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75940	-20.13860	0.62081
y	-8.15909	8.18133	0.02224
z	-5.58055	4.83503	-0.74552
μ [Debye]			2.46659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72021417	Eh
Final Single Point Energy	-1113.74062108
Nuclear Repulsion	1514.20675066	Eh
Dispersion correction	-0.020406907	Eh

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