Phorate_CONF494_octanol

Title:	Phorate_CONF494_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310896
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF494_octanol
S	0.650730	0.066258	-1.725068
S	2.663983	-1.891384	-0.430328
S	0.415080	1.732572	1.269380
P	-0.499638	0.774784	-0.126563
O	-1.545933	1.600652	-1.014271
O	-1.312102	-0.466666	0.481578
C	-2.367639	2.645426	-0.450261
C	-2.025257	-1.407790	-0.346798
C	2.293500	-0.219442	-0.969929
C	1.973480	-1.926063	1.248725
C	-3.422538	2.132972	0.499490
C	-3.100601	-2.054617	0.488332
C	2.769969	-1.132532	2.263499
H	-2.826079	3.126029	-1.313001
H	-1.723855	3.378842	0.039669
H	-1.316090	-2.150323	-0.717421
H	-2.467073	-0.904582	-1.209746
H	2.997620	0.015188	-1.768442
H	2.454181	0.516199	-0.180251
H	0.931837	-1.607103	1.217387
H	1.961276	-2.984560	1.514986
H	-4.056090	2.969738	0.797139
H	-4.061875	1.385402	0.029145
H	-2.995264	1.710530	1.409100
H	-3.630940	-2.788366	-0.119362
H	-2.683199	-2.575230	1.350589
H	-3.828136	-1.323073	0.841264
H	2.296892	-1.204667	3.244794
H	3.788099	-1.511194	2.351000
H	2.819240	-0.074420	2.007895

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	2.092982
S1	C9	1.830451
S2	C10	1.815824
S2	C9	1.795499
S3	P4	1.924246
P4	O6	1.603475
P4	O5	1.601505
O5	C7	1.443905
O6	C8	1.442398
C7	C11	1.509122
C7	H15	1.091965
C7	H14	1.088791
C8	C12	1.507379
C8	H17	1.092291
C8	H16	1.091620
C9	H19	1.091136
C9	H18	1.090165
C10	C13	1.514547
C10	H21	1.091540
C10	H20	1.089834
C11	H22	1.090945
C11	H23	1.090338
C11	H24	1.090142
C12	H27	1.090424
C12	H25	1.090385
C12	H26	1.090298
C13	H28	1.091762
C13	H29	1.089784
C13	H30	1.089661

Solvation input


CPCM Dielectric	-0.01568719Eh
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	-1963.56200202	Eh
Nuclear Repulsion	1434.56700431	Eh
Electronic Energy	-3398.12900633	Eh
One Electron Energy	-5560.51567838	Eh
Two Electron Energy	2162.38667205	Eh
Potential Energy	-3922.28908512	Eh
Kinetic Energy	1958.72708310	Eh
Virial Ratio	2.00246840
Dispersion correction	-0.015069406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.24272	9.74910	-1.49362
y	-5.11132	4.75046	-0.36086
z	8.94937	-9.20615	-0.25678
μ [Debye]			3.95987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.56200202	Eh
CPCM Dielectric	-0.01568719	Eh
Nuclear Repulsion	1434.56700431	Eh
Dispersion correction	-0.015069406	Eh

Report data

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