esprocarb_CONF130_octanol

Title:	esprocarb_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368059
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_CONF130_octanol
S	-0.668424	0.421097	-0.034065
O	0.806103	-1.528290	0.923501
N	1.980800	0.270112	0.169119
C	3.266197	-0.273133	0.635486
C	4.157700	-0.724577	-0.532297
C	3.955236	0.716916	1.571422
C	5.486782	-1.275825	-0.021040
C	3.462799	-1.774382	-1.393431
C	1.968718	1.543366	-0.539107
C	0.853700	-0.422548	0.413983
C	1.856030	1.429944	-2.052876
C	-1.887597	-0.803529	0.544906
C	-3.252243	-0.226280	0.316615
C	-3.936501	-0.470515	-0.870875
C	-3.851256	0.571091	1.288748
C	-5.204706	0.055606	-1.075105
C	-5.118855	1.097797	1.086547
C	-5.800456	0.838513	-0.095346
H	3.023939	-1.159579	1.222338
H	4.379953	0.151220	-1.154110
H	3.244835	1.136417	2.284485
H	4.730536	0.215095	2.147931
H	4.432238	1.542139	1.039782
H	6.084023	-1.657800	-0.850730
H	6.089545	-0.521026	0.483869
H	5.331552	-2.102885	0.676605
H	4.095630	-2.060608	-2.235176
H	3.255136	-2.679566	-0.817867
H	2.517983	-1.421638	-1.807533
H	1.167149	2.175319	-0.147276
H	2.886835	2.070791	-0.287962
H	2.718857	0.923954	-2.483965
H	0.958312	0.894246	-2.360846
H	1.807446	2.429500	-2.487091
H	-1.719093	-1.000451	1.602494
H	-1.756698	-1.731990	-0.008745
H	-3.478279	-1.084587	-1.637505
H	-3.325527	0.773622	2.214771
H	-5.730159	-0.150945	-1.998840
H	-5.577176	1.707202	1.855038
H	-6.792373	1.243422	-0.251372

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	1.822443
S1	C10	1.797038
O2	C10	1.218417
N3	C4	1.471346
N3	C9	1.457019
N3	C10	1.345396
C4	C6	1.526744
C4	C5	1.536976
C4	H19	1.090353
C5	C7	1.526996
C5	C8	1.525297
C5	H20	1.096845
C6	H23	1.091405
C6	H21	1.090463
C6	H22	1.088704
C7	H25	1.089944
C7	H26	1.093084
C7	H24	1.091324
C8	H27	1.091300
C8	H29	1.090223
C8	H28	1.092591
C9	C11	1.522189
C9	H31	1.088205
C9	H30	1.093348
C11	H32	1.089190
C11	H34	1.090878
C11	H33	1.089824
C12	C13	1.499197
C12	H35	1.088882
C12	H36	1.088900
C13	C14	1.392118
C13	C15	1.392717
C14	H37	1.083870
C14	C16	1.388113
C15	H38	1.083941
C15	C17	1.387484
C16	H39	1.082613
C16	C18	1.388448
C17	C18	1.388769
C17	H40	1.082595
C18	H41	1.082679

Solvation input


CPCM Dielectric	-0.02070685Eh
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	-1113.73857088	Eh
Nuclear Repulsion	1459.05551229	Eh
Electronic Energy	-2572.79408317	Eh
One Electron Energy	-4418.37245675	Eh
Two Electron Energy	1845.57837357	Eh
Potential Energy	-2223.37791645	Eh
Kinetic Energy	1109.63934557	Eh
Virial Ratio	2.00369420
Dispersion correction	-0.018872772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.69902	-25.96882	0.73020
y	0.00961	1.15327	1.16288
z	-4.86656	4.39739	-0.46917
μ [Debye]			3.68834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73857088	Eh
Final Single Point Energy	-1113.75744365
CPCM Dielectric	-0.02070685	Eh
Nuclear Repulsion	1459.05551229	Eh
Dispersion correction	-0.018872772	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License