esprocarb_CONF120_octanol

Title:	esprocarb_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368060
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_CONF120_octanol
S	-0.645936	0.506448	-0.060650
O	0.961285	-1.515333	-0.519638
N	2.016075	0.417988	0.026060
C	3.365708	-0.153559	-0.135024
C	3.695738	-1.187203	0.955781
C	3.630267	-0.642693	-1.557060
C	5.148793	-1.637879	0.840204
C	3.430387	-0.629948	2.350289
C	1.937630	1.839743	0.334945
C	0.933115	-0.335861	-0.214941
C	2.041261	2.725497	-0.893360
C	-1.768729	-0.874746	-0.440469
C	-3.174423	-0.375303	-0.280005
C	-3.810820	-0.451566	0.956040
C	-3.856268	0.182839	-1.357589
C	-5.111103	0.007241	1.108765
C	-5.156907	0.643087	-1.206664
C	-5.787597	0.555091	0.026892
H	4.033780	0.696590	0.030524
H	3.061571	-2.065309	0.809922
H	3.199102	-1.621234	-1.759740
H	3.229874	0.063114	-2.286050
H	4.703415	-0.709523	-1.734909
H	5.836705	-0.790160	0.899774
H	5.401969	-2.321704	1.652121
H	5.348445	-2.163912	-0.093711
H	2.387853	-0.342517	2.493645
H	3.663340	-1.377185	3.111234
H	4.051147	0.246243	2.555009
H	1.019805	2.051285	0.885573
H	2.745450	2.069728	1.030314
H	2.998954	2.594562	-1.399517
H	1.246393	2.513209	-1.608898
H	1.962667	3.774643	-0.604851
H	-1.569468	-1.697826	0.243917
H	-1.588211	-1.217201	-1.458582
H	-3.285796	-0.878771	1.802464
H	-3.367825	0.251012	-2.322714
H	-5.597576	-0.065428	2.073099
H	-5.679507	1.066687	-2.054809
H	-6.804038	0.908515	0.144119

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	1.796300
S1	C12	1.820061
O2	C10	1.218519
N3	C4	1.474491
N3	C9	1.457035
N3	C10	1.341332
C4	H19	1.093837
C4	C6	1.526902
C4	C5	1.538569
C5	C8	1.524991
C5	C7	1.525725
C5	H20	1.092938
C6	H23	1.089836
C6	H21	1.088359
C6	H22	1.090827
C7	H25	1.091295
C7	H24	1.093343
C7	H26	1.090307
C8	H27	1.090892
C8	H29	1.093144
C8	H28	1.091635
C9	H30	1.091029
C9	H31	1.090415
C9	C11	1.517904
C11	H34	1.090927
C11	H32	1.091107
C11	H33	1.090356
C12	H35	1.088830
C12	H36	1.089227
C12	C13	1.500389
C13	C15	1.391985
C13	C14	1.392345
C14	H37	1.083784
C14	C16	1.387287
C15	H38	1.083831
C15	C17	1.387901
C16	H39	1.082533
C16	C18	1.388608
C17	H40	1.082542
C17	C18	1.388227
C18	H41	1.082498

Solvation input


CPCM Dielectric	-0.02008368Eh
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	-1113.73814899	Eh
Nuclear Repulsion	1460.41557487	Eh
Electronic Energy	-2574.15372386	Eh
One Electron Energy	-4421.20936434	Eh
Two Electron Energy	1847.05564048	Eh
Potential Energy	-2223.38722116	Eh
Kinetic Energy	1109.64907217	Eh
Virial Ratio	2.00368502
Dispersion correction	-0.018850573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.67531	-25.03066	0.64465
y	1.31065	-0.11728	1.19337
z	2.38386	-2.09974	0.28413
μ [Debye]			3.52242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73814899	Eh
Final Single Point Energy	-1113.75699957
CPCM Dielectric	-0.02008368	Eh
Nuclear Repulsion	1460.41557487	Eh
Dispersion correction	-0.018850573	Eh

Report data

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