Phorate_CONF2_octanol

Title:	Phorate_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311052
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF2_octanol
S	1.104575	1.007613	-0.468593
S	2.184767	-1.493960	0.967357
S	-1.267474	0.329260	1.894727
P	-0.793738	0.301405	0.026076
O	-1.702152	1.183668	-0.955963
O	-0.825748	-1.118078	-0.705655
C	-2.368492	2.392134	-0.550594
C	-1.735086	-2.161987	-0.310335
C	2.092073	0.300528	0.891488
C	2.937133	-1.873138	-0.638883
C	-1.433614	3.571868	-0.439031
C	-3.167079	-1.857633	-0.677319
C	4.373037	-1.411001	-0.784309
H	-2.893322	2.218833	0.391233
H	-3.117375	2.566102	-1.322148
H	-1.632626	-2.344146	0.761526
H	-1.379782	-3.048309	-0.834102
H	3.078270	0.753369	0.783432
H	1.680889	0.638965	1.842787
H	2.872854	-2.959414	-0.723516
H	2.302513	-1.459380	-1.425236
H	-0.881518	3.738667	-1.364333
H	-2.022765	4.467421	-0.237107
H	-0.719773	3.457293	0.376799
H	-3.569785	-1.021882	-0.103943
H	-3.271156	-1.635495	-1.739709
H	-3.782267	-2.731042	-0.457168
H	5.011509	-1.847051	-0.015676
H	4.764128	-1.713542	-1.757618
H	4.464400	-0.325764	-0.725251

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	P4	2.084951
S1	C9	1.823442
S2	C10	1.813791
S2	C9	1.798481
S3	P4	1.927967
P4	O5	1.602499
P4	O6	1.597306
O5	C7	1.438306
O6	C8	1.439764
C7	C11	1.509376
C7	H14	1.092025
C7	H15	1.089214
C8	C12	1.509276
C8	H16	1.092047
C8	H17	1.089100
C9	H18	1.090562
C9	H19	1.090221
C10	C13	1.515434
C10	H21	1.091920
C10	H20	1.091462
C11	H23	1.090820
C11	H22	1.090328
C11	H24	1.090080
C12	H27	1.090764
C12	H25	1.090602
C12	H26	1.090344
C13	H29	1.091702
C13	H30	1.090676
C13	H28	1.090221

Solvation input


CPCM Dielectric	-0.01526951Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.56329878	Eh
Nuclear Repulsion	1440.13079336	Eh
Electronic Energy	-3403.69409214	Eh
One Electron Energy	-5572.21687744	Eh
Two Electron Energy	2168.52278530	Eh
Potential Energy	-3922.31420226	Eh
Kinetic Energy	1958.75090348	Eh
Virial Ratio	2.00245687
Dispersion correction	-0.013806055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93814	-0.83295	0.10519
y	-0.94894	1.10420	0.15525
z	-7.08144	6.00207	-1.07937
μ [Debye]			2.78463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.56329878	Eh
CPCM Dielectric	-0.01526951	Eh
Nuclear Repulsion	1440.13079336	Eh
Dispersion correction	-0.013806055	Eh

Report data

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