esprocarb_CONF116_octanol

Title:	esprocarb_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368062
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_CONF116_octanol
S	-0.621396	0.374049	-0.264053
O	0.877758	-0.270954	1.790046
N	2.033774	0.343103	-0.071390
C	3.334183	0.010913	0.528058
C	3.940536	-1.255201	-0.107161
C	4.274522	1.208043	0.479130
C	5.158048	-1.719566	0.688243
C	2.924442	-2.387594	-0.204738
C	2.008655	0.808286	-1.451941
C	0.911994	0.105837	0.631472
C	1.834190	2.311388	-1.603441
C	-1.819677	-0.073496	1.034090
C	-3.188475	-0.035819	0.422799
C	-3.957052	1.123640	0.473409
C	-3.705714	-1.160160	-0.215748
C	-5.226559	1.153838	-0.087053
C	-4.973928	-1.132030	-0.777325
C	-5.738977	0.025331	-0.712088
H	3.138229	-0.213671	1.576601
H	4.279308	-1.010761	-1.121207
H	3.801469	2.092983	0.905479
H	5.171269	1.011273	1.065771
H	4.596096	1.444937	-0.536998
H	4.891489	-1.933358	1.726468
H	5.567727	-2.636180	0.260580
H	5.963483	-0.985048	0.695804
H	2.077276	-2.137987	-0.845228
H	3.390335	-3.280262	-0.626210
H	2.531285	-2.657346	0.778308
H	2.944063	0.502296	-1.919465
H	1.231333	0.278232	-2.008184
H	1.797219	2.571040	-2.662323
H	0.910366	2.663535	-1.145005
H	2.662642	2.859878	-1.156513
H	-1.738446	0.633624	1.858497
H	-1.586652	-1.069862	1.406203
H	-3.562864	2.006914	0.962311
H	-3.113880	-2.066773	-0.266221
H	-5.817198	2.059444	-0.032466
H	-5.367243	-2.016310	-1.262539
H	-6.731223	0.046099	-1.144320

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	1.795881
S1	C12	1.822457
O2	C10	1.218785
N3	C4	1.469950
N3	C9	1.457034
N3	C10	1.344879
C4	H19	1.090082
C4	C6	1.523073
C4	C5	1.540848
C5	H20	1.096725
C5	C8	1.524560
C5	C7	1.526643
C6	H22	1.089505
C6	H21	1.090262
C6	H23	1.091808
C7	H25	1.091290
C7	H26	1.090091
C7	H24	1.093010
C8	H28	1.091582
C8	H27	1.090973
C8	H29	1.092574
C9	C11	1.520758
C9	H30	1.089586
C9	H31	1.092974
C11	H34	1.089458
C11	H32	1.090879
C11	H33	1.089781
C12	H36	1.088813
C12	C13	1.499568
C12	H35	1.089158
C13	C15	1.392631
C13	C14	1.391983
C14	C16	1.388048
C14	H37	1.083781
C15	C17	1.387273
C15	H38	1.083864
C16	H39	1.082569
C16	C18	1.388081
C17	H40	1.082627
C17	C18	1.388899
C18	H41	1.082501

Solvation input


CPCM Dielectric	-0.02062514Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.73912939	Eh
Nuclear Repulsion	1461.07756695	Eh
Electronic Energy	-2574.81669634	Eh
One Electron Energy	-4422.40816417	Eh
Two Electron Energy	1847.59146783	Eh
Potential Energy	-2223.38085732	Eh
Kinetic Energy	1109.64172793	Eh
Virial Ratio	2.00369254
Dispersion correction	-0.018748612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.47761	-24.75557	0.72204
y	-1.60668	1.92008	0.31339
z	-3.63262	2.41076	-1.22186
μ [Debye]			3.69437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73912939	Eh
Final Single Point Energy	-1113.75787801
CPCM Dielectric	-0.02062514	Eh
Nuclear Repulsion	1461.07756695	Eh
Dispersion correction	-0.018748612	Eh

Report data

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