esprocarb_CONF90_gas

Title:	esprocarb_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368074
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_CONF90_gas
S	-0.414174	2.127001	-0.479871
O	0.500947	-0.054609	-1.638389
N	1.780338	0.717622	0.068627
C	2.755392	-0.379217	-0.020775
C	2.145842	-1.791444	0.074568
C	3.657333	-0.186893	-1.237261
C	3.254628	-2.813829	0.325314
C	1.095769	-1.900404	1.174492
C	2.059608	1.773348	1.028983
C	0.722327	0.752051	-0.765724
C	1.481895	1.511743	2.409504
C	-1.863179	1.461178	-1.351048
C	-2.524710	0.352727	-0.587645
C	-3.193020	0.623901	0.604114
C	-2.471016	-0.959352	-1.042203
C	-3.796912	-0.392661	1.323885
C	-3.076353	-1.980194	-0.321689
C	-3.739069	-1.701174	0.862376
H	3.372097	-0.260770	0.877325
H	1.673091	-2.034039	-0.878043
H	3.106016	-0.345266	-2.162624
H	4.067132	0.823795	-1.254466
H	4.500588	-0.875963	-1.220350
H	3.791340	-2.602079	1.254054
H	2.832205	-3.814987	0.416864
H	3.986098	-2.850169	-0.481569
H	0.229644	-1.263082	1.003556
H	0.725958	-2.924647	1.238755
H	1.514757	-1.646581	2.151490
H	3.145112	1.881751	1.087274
H	1.702837	2.730609	0.645473
H	1.895605	0.603841	2.848581
H	1.711986	2.340856	3.079298
H	0.399369	1.402709	2.361527
H	-1.564737	1.149138	-2.350241
H	-2.529527	2.319450	-1.456024
H	-3.231793	1.641432	0.975473
H	-1.943051	-1.185624	-1.958550
H	-4.313926	-0.165111	2.246988
H	-3.024553	-2.997392	-0.687397
H	-4.209029	-2.497261	1.424849

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	1.806608
S1	C12	1.817109
O2	C10	1.208823
N3	C9	1.454246
N3	C4	1.470299
N3	C10	1.347855
C4	H19	1.095873
C4	C5	1.541112
C4	C6	1.526540
C5	C8	1.524585
C5	C7	1.528905
C5	H20	1.090786
C6	H22	1.090744
C6	H21	1.088728
C6	H23	1.089120
C7	H24	1.093369
C7	H25	1.090477
C7	H26	1.089692
C8	H29	1.092933
C8	H27	1.088839
C8	H28	1.090855
C9	H30	1.092460
C9	C11	1.519219
C9	H31	1.091198
C11	H32	1.090060
C11	H33	1.090410
C11	H34	1.089060
C12	C13	1.499690
C12	H35	1.088496
C12	H36	1.091637
C13	C14	1.393005
C13	C15	1.389625
C14	H37	1.083873
C14	C16	1.384252
C15	H38	1.081498
C15	C17	1.388413
C16	H39	1.082221
C16	C18	1.388720
C17	H40	1.082182
C17	C18	1.385299
C18	H41	1.082124

Total SCF energy

	Value	Units
Total Energy	-1113.71795363	Eh
Nuclear Repulsion	1542.49720859	Eh
Electronic Energy	-2656.21516222	Eh
One Electron Energy	-4585.10744961	Eh
Two Electron Energy	1928.89228739	Eh
Potential Energy	-2223.40601098	Eh
Kinetic Energy	1109.68805736	Eh
Virial Ratio	2.00363156
Dispersion correction	-0.021799469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.11170	-16.61348	0.49822
y	-9.90053	10.05215	0.15163
z	8.71997	-8.01539	0.70458
μ [Debye]			2.22700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71795363	Eh
Final Single Point Energy	-1113.73975309
Nuclear Repulsion	1542.49720859	Eh
Dispersion correction	-0.021799469	Eh

Report data

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