Ethoprophos_CONF1145_octanol

Title:	Ethoprophos_CONF1145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383942
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF1145_octanol
S	1.093907	1.295191	0.645875
S	-1.575015	0.785070	-1.230646
P	0.192461	-0.093302	-0.601865
O	-0.183519	-1.248048	0.444907
O	0.973414	-0.532041	-1.787514
C	2.667398	0.410169	0.999042
C	-2.490497	1.056327	0.336631
C	3.755445	0.728851	-0.010200
C	-3.953030	1.319695	0.012723
C	5.043377	-0.011954	0.316179
C	-4.738668	1.626459	1.278791
C	-0.599949	-2.548937	-0.027936
C	0.553398	-3.518916	0.000547
H	2.469489	-0.661387	1.061954
H	2.949621	0.735617	2.001469
H	-2.050877	1.907783	0.857350
H	-2.390769	0.172269	0.967261
H	3.419141	0.460251	-1.012853
H	3.936952	1.805995	-0.018083
H	-4.037572	2.158241	-0.683132
H	-4.377861	0.447516	-0.489210
H	5.828384	0.245237	-0.396073
H	4.904240	-1.093952	0.275124
H	5.410199	0.238044	1.313677
H	-5.790834	1.798111	1.049641
H	-4.359452	2.521136	1.775367
H	-4.686111	0.801969	1.991995
H	-1.032295	-2.478882	-1.029558
H	-1.395425	-2.865139	0.646922
H	0.201202	-4.507700	-0.295776
H	1.344433	-3.224162	-0.689107
H	0.976856	-3.603938	1.002164

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	C6	1.839528
S1	P3	2.073011
S2	P3	2.071443
S2	C7	1.835223
P3	O4	1.603288
P3	O5	1.485982
O4	C12	1.445443
C6	C8	1.517885
C6	H15	1.091067
C6	H14	1.091494
C7	H16	1.090592
C7	C9	1.520948
C7	H17	1.090504
C8	H19	1.092358
C8	H18	1.091128
C8	C10	1.521211
C9	H20	1.092941
C9	C11	1.521269
C9	H21	1.092298
C10	H24	1.091815
C10	H23	1.091680
C10	H22	1.090727
C11	H27	1.091424
C11	H26	1.091256
C11	H25	1.090425
C12	H29	1.090045
C12	H28	1.093196
C12	C13	1.507276
C13	H30	1.090662
C13	H31	1.090064
C13	H32	1.090771

Solvation input


CPCM Dielectric	-0.02204861Eh
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	-1604.69155690	Eh
Nuclear Repulsion	1261.08805992	Eh
Electronic Energy	-2865.77961682	Eh
One Electron Energy	-4716.11958305	Eh
Two Electron Energy	1850.33996623	Eh
Potential Energy	-3204.98645512	Eh
Kinetic Energy	1600.29489821	Eh
Virial Ratio	2.00274741
Dispersion correction	-0.012768412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57825	-1.42192	-0.84367
y	-6.14443	5.58339	-0.56104
z	9.43532	-7.50047	1.93485
μ [Debye]			5.55149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6915569	Eh
Final Single Point Energy	-1604.70432531
CPCM Dielectric	-0.02204861	Eh
Nuclear Repulsion	1261.08805992	Eh
Dispersion correction	-0.012768412	Eh

Report data

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