esprocarb_CONF16_octanol

Title:	esprocarb_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368057
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_CONF16_octanol
S	-0.483260	2.036464	0.206788
O	0.402170	0.128632	1.781873
N	1.735071	0.571161	-0.003192
C	2.649942	-0.533537	0.325068
C	2.444880	-1.726576	-0.630216
C	4.091417	-0.045918	0.382641
C	3.263829	-2.929055	-0.168113
C	0.975385	-2.119634	-0.750855
C	1.971004	1.320352	-1.231398
C	0.648243	0.754066	0.766010
C	2.591261	2.691940	-1.021076
C	-1.981102	1.537713	1.113810
C	-2.663557	0.358238	0.487221
C	-3.393513	0.517839	-0.689978
C	-2.574645	-0.911441	1.051423
C	-4.013943	-0.565246	-1.292579
C	-3.190550	-1.999437	0.445287
C	-3.909512	-1.831154	-0.728845
H	2.378942	-0.867306	1.326432
H	2.804537	-1.441656	-1.626371
H	4.487489	0.220318	-0.599307
H	4.181389	0.821862	1.036694
H	4.737026	-0.821756	0.793126
H	2.990727	-3.224528	0.848395
H	3.082523	-3.787700	-0.816693
H	4.337287	-2.740145	-0.182696
H	0.355226	-1.319443	-1.157964
H	0.867434	-2.975881	-1.419458
H	0.557009	-2.408589	0.216043
H	2.628737	0.721316	-1.860173
H	1.037694	1.410464	-1.790933
H	2.715638	3.187651	-1.985001
H	1.970499	3.337894	-0.399266
H	3.573736	2.623325	-0.554508
H	-2.619111	2.422798	1.076991
H	-1.729069	1.364040	2.158745
H	-3.478857	1.500496	-1.139640
H	-2.025137	-1.055064	1.972288
H	-4.581816	-0.422323	-2.203197
H	-3.107454	-2.980579	0.895551
H	-4.389982	-2.678884	-1.200547

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	1.799326
S1	C12	1.820706
O2	C10	1.218071
N3	C9	1.457889
N3	C4	1.471428
N3	C10	1.343994
C4	C6	1.522806
C4	H19	1.089758
C4	C5	1.542064
C5	C8	1.525931
C5	H20	1.096749
C5	C7	1.526490
C6	H21	1.091777
C6	H23	1.089602
C6	H22	1.090377
C7	H25	1.091237
C7	H26	1.090051
C7	H24	1.093242
C8	H29	1.092440
C8	H27	1.091165
C8	H28	1.091715
C9	C11	1.519937
C9	H30	1.089410
C9	H31	1.091910
C11	H34	1.089794
C11	H33	1.090527
C11	H32	1.091032
C12	H36	1.088840
C12	H35	1.091690
C12	C13	1.499840
C13	C14	1.394312
C13	C15	1.392233
C14	H37	1.084018
C14	C16	1.386050
C15	H38	1.081933
C15	C17	1.389415
C16	H39	1.082650
C16	C18	1.389685
C17	H40	1.082720
C17	C18	1.387015
C18	H41	1.082590

Solvation input


CPCM Dielectric	-0.01962033Eh
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	-1113.73814030	Eh
Nuclear Repulsion	1524.45508591	Eh
Electronic Energy	-2638.19322620	Eh
One Electron Energy	-4549.58547726	Eh
Two Electron Energy	1911.39225106	Eh
Potential Energy	-2223.37677795	Eh
Kinetic Energy	1109.63863765	Eh
Virial Ratio	2.00369445
Dispersion correction	-0.021038913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.59596	-18.81297	0.78299
y	-8.63001	8.71285	0.08284
z	-6.59752	5.27378	-1.32373
μ [Debye]			3.91487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7381403	Eh
Final Single Point Energy	-1113.75917921
CPCM Dielectric	-0.01962033	Eh
Nuclear Repulsion	1524.45508591	Eh
Dispersion correction	-0.021038913	Eh

Report data

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