Ethoprophos_CONF379_octanol

Title:	Ethoprophos_CONF379_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383925
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_CONF379_octanol
S	1.173996	0.764886	-1.045448
S	-1.419814	0.113132	1.099441
P	-0.284214	-0.600256	-0.497478
O	0.556501	-1.760299	0.209721
O	-1.087609	-0.958806	-1.693625
C	1.981298	1.213296	0.538852
C	-2.745928	0.999937	0.203428
C	3.183012	0.358466	0.897280
C	-2.310202	2.303465	-0.440166
C	4.320363	0.448574	-0.105534
C	-3.493176	3.013934	-1.080612
C	-0.065598	-2.995080	0.633991
C	0.960855	-4.093606	0.540248
H	1.224068	1.204308	1.324453
H	2.276376	2.255559	0.404191
H	-3.500763	1.180757	0.971379
H	-3.183264	0.315460	-0.522945
H	3.532612	0.703679	1.874893
H	2.876798	-0.679946	1.031815
H	-1.847470	2.946207	0.311885
H	-1.548510	2.109572	-1.197598
H	4.026994	0.071514	-1.086501
H	5.177886	-0.138582	0.224936
H	4.656977	1.479553	-0.232309
H	-4.259551	3.259014	-0.343048
H	-3.958425	2.396714	-1.851046
H	-3.178469	3.945668	-1.551671
H	-0.928247	-3.218573	0.003216
H	-0.417698	-2.871446	1.659287
H	1.827221	-3.888141	1.170043
H	0.516006	-5.029623	0.879177
H	1.301064	-4.235868	-0.485700

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	1.833798
S1	P3	2.071294
S2	C7	1.829711
S2	P3	2.085344
P3	O5	1.484847
P3	O4	1.597696
O4	C12	1.446270
C6	C8	1.517670
C6	H15	1.091566
C6	H14	1.091168
C7	H16	1.091888
C7	H17	1.089674
C7	C9	1.517648
C8	H18	1.094129
C8	C10	1.518987
C8	H19	1.090947
C9	C11	1.521304
C9	H20	1.092162
C9	H21	1.091546
C10	H24	1.091924
C10	H23	1.090554
C10	H22	1.091117
C11	H25	1.091511
C11	H27	1.090443
C11	H26	1.091323
C12	H29	1.091097
C12	H28	1.091783
C12	C13	1.506371
C13	H31	1.090363
C13	H30	1.090618
C13	H32	1.090206

Solvation input


CPCM Dielectric	-0.02051658Eh
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	-1604.69163026	Eh
Nuclear Repulsion	1282.33394114	Eh
Electronic Energy	-2887.02557140	Eh
One Electron Energy	-4758.71396043	Eh
Two Electron Energy	1871.68838903	Eh
Potential Energy	-3205.00498750	Eh
Kinetic Energy	1600.31335724	Eh
Virial Ratio	2.00273588
Dispersion correction	-0.013383012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46261	-4.12247	0.34014
y	3.35935	-2.99592	0.36343
z	4.27915	-2.34298	1.93617
μ [Debye]			5.08140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69163026	Eh
Final Single Point Energy	-1604.70501327
CPCM Dielectric	-0.02051658	Eh
Nuclear Repulsion	1282.33394114	Eh
Dispersion correction	-0.013383012	Eh

Report data

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