Prothiofos_CONF570_octanol

Title:	Prothiofos_CONF570_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394052
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF570_octanol
Cl	-1.507335	-1.764547	-1.658021
Cl	-5.304605	1.229087	0.678869
S	2.863447	-0.815222	-0.956845
S	1.021213	-0.170505	1.868572
P	1.511737	0.347514	0.085320
O	0.259132	0.437736	-0.962931
O	2.113359	1.809155	-0.129098
C	2.269902	-2.506252	-0.562346
C	2.979456	-3.133450	0.622034
C	2.421226	-4.520317	0.907715
C	-1.024905	0.644372	-0.551068
C	3.140753	2.372023	0.711400
C	-1.976639	-0.329231	-0.830295
C	-1.405990	1.801024	0.110352
C	2.899127	3.854741	0.823479
C	-3.300612	-0.153117	-0.462808
C	-2.723268	1.988365	0.491288
C	-3.657918	1.006553	0.204548
H	2.444929	-3.077479	-1.475357
H	1.190257	-2.474894	-0.413741
H	4.050269	-3.195311	0.415821
H	2.859360	-2.496284	1.499562
H	2.929696	-4.977988	1.757009
H	1.356760	-4.477431	1.145870
H	2.542846	-5.187427	0.052463
H	3.121724	1.898597	1.695557
H	4.108335	2.161937	0.252803
H	-0.673898	2.569669	0.320629
H	1.948192	4.067415	1.312706
H	3.692172	4.303872	1.421521
H	2.904952	4.337013	-0.154579
H	-4.034263	-0.915017	-0.687490
H	-3.011142	2.893003	1.008596

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.722065
Cl2	C18	1.728028
S3	C8	1.835077
S3	P5	2.065232
S4	P5	1.920663
P5	O6	1.635845
P5	O7	1.595092
O6	C11	1.364214
O7	C12	1.441803
C8	C9	1.516443
C8	H19	1.091111
C8	H20	1.090275
C9	H22	1.091082
C9	C10	1.522049
C9	H21	1.092241
C10	H23	1.090553
C10	H25	1.091459
C10	H24	1.091625
C11	C14	1.385838
C11	C13	1.389845
C12	H26	1.092273
C12	C15	1.506452
C12	H27	1.091175
C13	C16	1.385268
C14	H28	1.082123
C14	C17	1.383991
C15	H29	1.090344
C15	H30	1.090089
C15	H31	1.090513
C16	H32	1.081304
C16	C18	1.384870
C17	H33	1.081133
C17	C18	1.385549

Solvation input


CPCM Dielectric	-0.01515648Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.01178846	Eh
Nuclear Repulsion	2110.29429130	Eh
Electronic Energy	-4747.30607976	Eh
One Electron Energy	-7832.74931503	Eh
Two Electron Energy	3085.44323527	Eh
Potential Energy	-5268.02106859	Eh
Kinetic Energy	2631.00928013	Eh
Virial Ratio	2.00228145
Dispersion correction	-0.017388315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.90935	-30.77741	1.13194
y	-3.93382	4.36783	0.43401
z	8.67638	-8.71526	-0.03888
μ [Debye]			3.08299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01178846	Eh
Final Single Point Energy	-2637.02917678
CPCM Dielectric	-0.01515648	Eh
Nuclear Repulsion	2110.2942913	Eh
Dispersion correction	-0.017388315	Eh

Report data

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