Ethoprophos_CONF369_octanol

Title:	Ethoprophos_CONF369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383926
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_CONF369_octanol
S	1.394912	-0.486107	0.922154
S	-0.698556	1.278700	-1.129152
P	0.271289	-0.529658	-0.831725
O	-0.922328	-1.509811	-0.420832
O	1.057539	-0.869588	-2.044648
C	3.002776	0.113443	0.279025
C	-1.541305	1.593516	0.465939
C	3.010979	1.540995	-0.235621
C	-2.964922	1.068513	0.519005
C	2.560964	2.575850	0.779064
C	-3.635087	1.431277	1.836620
C	-0.687789	-2.909373	-0.139119
C	-1.963398	-3.664924	-0.404697
H	3.343057	-0.587607	-0.481621
H	3.671185	0.010025	1.136093
H	-1.524844	2.679559	0.572277
H	-0.927080	1.191420	1.274329
H	4.039910	1.749147	-0.542889
H	2.408405	1.616290	-1.142949
H	-3.537411	1.485801	-0.312267
H	-2.966958	-0.014322	0.389378
H	3.140560	2.508433	1.701945
H	1.508245	2.457467	1.039340
H	2.686916	3.583955	0.382765
H	-3.096624	1.013165	2.689081
H	-4.654763	1.046014	1.871934
H	-3.687572	2.512611	1.976265
H	-0.385244	-3.009193	0.904550
H	0.122929	-3.287474	-0.765332
H	-1.809374	-4.718245	-0.168304
H	-2.782359	-3.300872	0.216733
H	-2.260684	-3.595736	-1.451197

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	1.832567
S1	P3	2.083391
S2	C7	1.831297
S2	P3	2.073456
P3	O5	1.484899
P3	O4	1.598204
O4	C12	1.446770
C6	C8	1.517509
C6	H14	1.088965
C6	H15	1.091802
C7	C9	1.518265
C7	H16	1.091361
C7	H17	1.091993
C8	H18	1.093819
C8	H19	1.091792
C8	C10	1.517572
C9	H20	1.092193
C9	C11	1.522113
C9	H21	1.090568
C10	H24	1.090501
C10	H22	1.091873
C10	H23	1.090860
C11	H27	1.091576
C11	H25	1.091536
C11	H26	1.090602
C12	H28	1.091211
C12	H29	1.091955
C12	C13	1.506176
C13	H31	1.090599
C13	H30	1.090454
C13	H32	1.090105

Solvation input


CPCM Dielectric	-0.02102032Eh
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	-1604.69159973	Eh
Nuclear Repulsion	1296.00167717	Eh
Electronic Energy	-2900.69327690	Eh
One Electron Energy	-4785.93200252	Eh
Two Electron Energy	1885.23872561	Eh
Potential Energy	-3205.00185152	Eh
Kinetic Energy	1600.31025179	Eh
Virial Ratio	2.00273781
Dispersion correction	-0.014182176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52161	6.14016	-0.38146
y	3.87584	-3.82460	0.05124
z	11.18919	-9.19349	1.99570
μ [Debye]			5.16615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69159973	Eh
Final Single Point Energy	-1604.70578191
CPCM Dielectric	-0.02102032	Eh
Nuclear Repulsion	1296.00167717	Eh
Dispersion correction	-0.014182176	Eh

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