vernolate_CONF196_octanol

Title:	vernolate_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/257389
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
vernolate_CONF196_octanol
S	-1.244901	-0.839365	0.030094
O	-0.764858	1.548810	-0.966560
N	1.047618	0.488330	-0.118818
C	1.647430	-0.661270	0.536375
C	1.934058	1.592589	-0.461670
C	2.151097	-1.717661	-0.437544
C	2.043933	2.632677	0.645641
C	-0.257695	0.583997	-0.421076
C	2.799366	-2.883879	0.290050
C	3.014270	3.743953	0.278137
C	-2.875407	-0.312917	-0.575720
C	-3.912079	-1.367074	-0.213206
C	-4.160261	-1.507862	1.280804
H	0.942369	-1.101053	1.245786
H	2.475406	-0.294518	1.147426
H	1.595577	2.058032	-1.387691
H	2.918311	1.168305	-0.672603
H	1.318131	-2.075341	-1.047905
H	2.869269	-1.261652	-1.124614
H	1.055484	3.053378	0.847276
H	2.371612	2.146353	1.568988
H	3.651440	-2.557529	0.889622
H	2.093498	-3.377204	0.961229
H	3.162222	-3.634447	-0.412763
H	3.094054	4.478551	1.080056
H	4.016467	3.353891	0.089312
H	2.692332	4.274069	-0.620338
H	-2.824903	-0.183513	-1.656495
H	-3.135983	0.646150	-0.127735
H	-4.842193	-1.076692	-0.708111
H	-3.631775	-2.332184	-0.643672
H	-4.975471	-2.205837	1.474417
H	-3.282974	-1.878522	1.813127
H	-4.434122	-0.549342	1.726014

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	1.817335
S1	C8	1.789997
O2	C8	1.218865
N3	C5	1.456953
N3	C4	1.452802
N3	C8	1.343262
C4	C6	1.522551
C4	H14	1.092604
C4	H15	1.092444
C5	C7	1.523152
C5	H17	1.092366
C5	H16	1.090285
C6	C9	1.519773
C6	H19	1.093517
C6	H18	1.092844
C7	C10	1.520377
C7	H21	1.093826
C7	H20	1.093013
C9	H23	1.091834
C9	H22	1.091797
C9	H24	1.090396
C10	H26	1.091880
C10	H27	1.091753
C10	H25	1.090447
C11	C12	1.522285
C11	H29	1.090138
C11	H28	1.089665
C12	C13	1.521013
C12	H31	1.093302
C12	H30	1.092870
C13	H34	1.091775
C13	H33	1.091050
C13	H32	1.090515

Solvation input


CPCM Dielectric	-0.01681522Eh
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	-921.99426362	Eh
Nuclear Repulsion	958.96018372	Eh
Electronic Energy	-1880.95444733	Eh
One Electron Energy	-3163.80986556	Eh
Two Electron Energy	1282.85541822	Eh
Potential Energy	-1840.74567345	Eh
Kinetic Energy	918.75140984	Eh
Virial Ratio	2.00352963
Dispersion correction	-0.012592407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.87793	-5.96614	0.91179
y	-1.65948	0.84170	-0.81778
z	4.21048	-3.67246	0.53802
μ [Debye]			3.40031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99426362	Eh
CPCM Dielectric	-0.01681522	Eh
Nuclear Repulsion	958.96018372	Eh
Dispersion correction	-0.012592407	Eh

Report data

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