Prothiofos_CONF68_octanol

Title:	Prothiofos_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394015
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_CONF68_octanol
Cl	-0.844778	1.593149	-2.321060
Cl	-5.404677	1.005277	0.448000
S	2.972099	-0.847059	-0.796992
S	1.305278	-0.590620	2.193102
P	1.395265	-0.110138	0.332154
O	0.135919	-0.582923	-0.597776
O	1.385606	1.450857	0.004608
C	3.627076	-2.236447	0.202133
C	3.130196	-3.605099	-0.224925
C	1.642472	-3.834759	-0.027253
C	-1.145252	-0.192227	-0.318702
C	1.936124	2.447457	0.887399
C	-1.733893	0.822512	-1.065897
C	-1.883337	-0.840571	0.658202
C	3.445092	2.468826	0.877828
C	-3.049026	1.193835	-0.835795
C	-3.197669	-0.478434	0.899801
C	-3.765135	0.542401	0.154892
H	3.407664	-2.030263	1.251249
H	4.707994	-2.161936	0.077911
H	3.403703	-3.786781	-1.266686
H	3.694046	-4.331199	0.368246
H	1.339823	-3.649362	1.004320
H	1.043289	-3.192761	-0.673617
H	1.380720	-4.865480	-0.268495
H	1.531671	3.389539	0.520690
H	1.551745	2.288381	1.897137
H	-1.433093	-1.646892	1.221123
H	3.785586	3.310834	1.481963
H	3.873842	1.563272	1.307860
H	3.841508	2.598598	-0.129355
H	-3.501342	1.980786	-1.423873
H	-3.767930	-0.992162	1.661344

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	1.720419
Cl2	C18	1.728660
S3	P5	2.074712
S3	C8	1.832388
S4	P5	1.924081
P5	O7	1.595019
P5	O6	1.635313
O6	C11	1.368183
O7	C12	1.440695
C8	H20	1.090581
C8	H19	1.091466
C8	C9	1.517391
C9	H21	1.092282
C9	C10	1.518269
C9	H22	1.094075
C10	H23	1.090922
C10	H24	1.090398
C10	H25	1.090458
C11	C13	1.390861
C11	C14	1.385446
C12	H27	1.092073
C12	C15	1.509150
C12	H26	1.088842
C13	C16	1.385786
C14	C17	1.384551
C14	H28	1.081551
C15	H31	1.090139
C15	H29	1.090822
C15	H30	1.090313
C16	C18	1.385149
C16	H32	1.081535
C17	C18	1.385284
C17	H33	1.081232

Solvation input


CPCM Dielectric	-0.01320688Eh
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	-2637.00894899	Eh
Nuclear Repulsion	2138.32827261	Eh
Electronic Energy	-4775.33722160	Eh
One Electron Energy	-7889.05810433	Eh
Two Electron Energy	3113.72088273	Eh
Potential Energy	-5268.02338613	Eh
Kinetic Energy	2631.01443715	Eh
Virial Ratio	2.00227840
Dispersion correction	-0.018272002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.47587	-29.42296	1.05291
y	-14.15662	13.95592	-0.20071
z	8.74075	-8.41341	0.32733
μ [Debye]			2.84869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00894899	Eh
Final Single Point Energy	-2637.02722099
CPCM Dielectric	-0.01320688	Eh
Nuclear Repulsion	2138.32827261	Eh
Dispersion correction	-0.018272002	Eh

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