esprocarb_CONF24_octanol

Title:	esprocarb_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368050
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_CONF24_octanol
S	-0.472207	2.125026	-0.017693
O	0.227211	0.279995	1.714140
N	1.684801	0.556737	-0.009322
C	2.518819	-0.572854	0.424051
C	2.314413	-1.796683	-0.491539
C	3.977203	-0.152307	0.552885
C	3.044878	-3.012828	0.073238
C	0.836314	-2.125917	-0.685774
C	2.032118	1.234582	-1.251633
C	0.566087	0.833167	0.683127
C	2.693975	2.590376	-1.061204
C	-2.034229	1.729048	0.824352
C	-2.628822	0.435118	0.352094
C	-2.768972	-0.644929	1.218146
C	-3.038651	0.290931	-0.972881
C	-3.297098	-1.849579	0.768413
C	-3.565567	-0.909146	-1.423498
C	-3.691666	-1.987581	-0.554026
H	2.168218	-0.848175	1.418466
H	2.747550	-1.573439	-1.474254
H	4.555665	-0.934575	1.042370
H	4.445923	0.042955	-0.413752
H	4.069914	0.744775	1.165658
H	4.126703	-2.879876	0.101765
H	2.708850	-3.236752	1.089284
H	2.848775	-3.895945	-0.536940
H	0.725012	-3.008799	-1.317489
H	0.346349	-2.344598	0.266418
H	0.282227	-1.317901	-1.167514
H	2.703970	0.581602	-1.807004
H	1.142694	1.333830	-1.877564
H	3.638152	2.504889	-0.524050
H	2.903191	3.035667	-2.034706
H	2.059328	3.287555	-0.513047
H	-2.682154	2.572352	0.579490
H	-1.884261	1.741794	1.902083
H	-2.461533	-0.547531	2.251963
H	-2.937245	1.123323	-1.660893
H	-3.393231	-2.682354	1.454391
H	-3.877689	-1.004306	-2.455985
H	-4.097744	-2.927256	-0.906987

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	C12	1.818172
S1	C10	1.799473
O2	C10	1.218123
N3	C9	1.457203
N3	C4	1.469481
N3	C10	1.344403
C4	C6	1.523267
C4	H19	1.089763
C4	C5	1.542026
C5	C8	1.526728
C5	H20	1.096893
C5	C7	1.526945
C6	H22	1.091885
C6	H21	1.089108
C6	H23	1.090340
C7	H26	1.091178
C7	H24	1.090337
C7	H25	1.093346
C8	H29	1.091776
C8	H27	1.091299
C8	H28	1.092958
C9	C11	1.520689
C9	H30	1.089130
C9	H31	1.092115
C11	H32	1.089639
C11	H34	1.090556
C11	H33	1.090762
C12	H35	1.091295
C12	H36	1.088190
C12	C13	1.500274
C13	C15	1.394385
C13	C14	1.391470
C14	H37	1.082951
C14	C16	1.390093
C15	H38	1.084675
C15	C17	1.385958
C16	C18	1.386929
C16	H39	1.083200
C17	C18	1.391008
C17	H40	1.082823
C18	H41	1.082806

Solvation input


CPCM Dielectric	-0.02025405Eh
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	-1113.73768740	Eh
Nuclear Repulsion	1534.30190283	Eh
Electronic Energy	-2648.03959023	Eh
One Electron Energy	-4569.38738467	Eh
Two Electron Energy	1921.34779443	Eh
Potential Energy	-2223.37186508	Eh
Kinetic Energy	1109.63417768	Eh
Virial Ratio	2.00369807
Dispersion correction	-0.021407351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.25579	-18.38303	0.87277
y	-9.55392	9.53911	-0.01481
z	-5.27832	4.00629	-1.27203
μ [Debye]			3.92129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7376874	Eh
Final Single Point Energy	-1113.75909475
CPCM Dielectric	-0.02025405	Eh
Nuclear Repulsion	1534.30190283	Eh
Dispersion correction	-0.021407351	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License