vernolate_CONF193_octanol

Title:	vernolate_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365605
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF193_octanol
S	-1.284423	-0.684879	-0.328309
O	-0.779554	1.625845	0.828913
N	1.048732	0.505260	0.100727
C	1.648992	-0.648206	-0.546945
C	1.954768	1.544246	0.572630
C	1.996458	-1.772183	0.419557
C	2.220606	2.618002	-0.474451
C	-0.272795	0.659858	0.284815
C	2.638412	-2.947326	-0.299139
C	3.204030	3.663028	0.028845
C	-2.941581	-0.053387	0.070321
C	-3.988982	-1.041430	-0.421572
C	-3.957645	-2.388257	0.284536
H	2.551874	-0.303975	-1.056254
H	0.995482	-1.015213	-1.341940
H	2.891731	1.058360	0.853688
H	1.556305	1.992168	1.483223
H	2.673438	-1.390415	1.188914
H	1.091024	-2.100664	0.936283
H	2.610837	2.149389	-1.382836
H	1.277108	3.096604	-0.749657
H	1.968850	-3.367830	-1.052279
H	3.560203	-2.652947	-0.805078
H	2.888994	-3.747226	0.398262
H	4.162389	3.214366	0.299230
H	3.400163	4.419231	-0.731967
H	2.821179	4.178855	0.911937
H	-3.075706	0.914009	-0.412796
H	-3.026094	0.087365	1.148351
H	-4.963194	-0.572727	-0.262151
H	-3.893684	-1.177644	-1.501936
H	-3.036259	-2.938800	0.086927
H	-4.042292	-2.268376	1.366525
H	-4.786127	-3.017326	-0.043092

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	C11	1.817653
S1	C8	1.790986
O2	C8	1.219007
N3	C8	1.343214
N3	C4	1.452679
N3	C5	1.457081
C4	H14	1.092285
C4	C6	1.522558
C4	H15	1.092605
C5	H17	1.090223
C5	H16	1.092236
C5	C7	1.523155
C6	C9	1.519734
C6	H18	1.093599
C6	H19	1.093031
C7	C10	1.520694
C7	H20	1.094094
C7	H21	1.093154
C9	H24	1.090413
C9	H23	1.091940
C9	H22	1.091951
C10	H27	1.092018
C10	H25	1.092180
C10	H26	1.090480
C11	H28	1.089608
C11	H29	1.090460
C11	C12	1.521590
C12	H31	1.093079
C12	C13	1.521024
C12	H30	1.092788
C13	H32	1.091375
C13	H33	1.091896
C13	H34	1.090619

Solvation input


CPCM Dielectric	-0.01687418Eh
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	-921.99440312	Eh
Nuclear Repulsion	959.31893228	Eh
Electronic Energy	-1881.31333540	Eh
One Electron Energy	-3164.52504703	Eh
Two Electron Energy	1283.21171163	Eh
Potential Energy	-1840.74218248	Eh
Kinetic Energy	918.74777936	Eh
Virial Ratio	2.00353375
Dispersion correction	-0.012615241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30424	-6.39103	0.91321
y	-3.49995	2.67744	-0.82251
z	-0.84497	0.31384	-0.53113
μ [Debye]			3.40314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99440312	Eh
Final Single Point Energy	-922.00701836
CPCM Dielectric	-0.01687418	Eh
Nuclear Repulsion	959.31893228	Eh
Dispersion correction	-0.012615241	Eh

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