Prothiofos_CONF466_octanol

Title:	Prothiofos_CONF466_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394108
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_CONF466_octanol
Cl	-1.182020	2.788414	0.292711
Cl	-5.197942	-0.763648	0.143141
S	2.117379	-1.586102	-1.006021
S	1.315205	0.377921	1.703858
P	1.614713	0.252344	-0.187836
O	0.334728	0.690955	-1.120139
O	2.719011	1.200369	-0.830963
C	2.718133	-2.568859	0.422552
C	1.806850	-3.743526	0.731906
C	0.447817	-3.354477	1.285699
C	-0.945283	0.332797	-0.806527
C	2.774603	2.612843	-0.512710
C	-1.771907	1.230889	-0.138966
C	-1.449250	-0.898736	-1.193651
C	3.916509	2.893926	0.430412
C	-3.084782	0.899130	0.153513
C	-2.759170	-1.244473	-0.907365
C	-3.562591	-0.343685	-0.227823
H	2.823702	-1.905408	1.281593
H	3.714725	-2.908000	0.141537
H	1.689579	-4.362782	-0.160783
H	2.336089	-4.363785	1.461244
H	0.542355	-2.799355	2.219234
H	-0.112434	-2.731438	0.587224
H	-0.153168	-4.242353	1.485415
H	2.912181	3.122920	-1.465852
H	1.827135	2.953845	-0.090952
H	-0.816475	-1.589940	-1.734266
H	3.767287	2.405580	1.393664
H	4.869681	2.565872	0.014410
H	3.979658	3.968793	0.604969
H	-3.720024	1.603428	0.672855
H	-3.142564	-2.207337	-1.215140

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	1.720522
Cl2	C18	1.728686
S3	C8	1.835085
S3	P5	2.074122
S4	P5	1.919370
P5	O7	1.591175
P5	O6	1.643146
O6	C11	1.365671
O7	C12	1.448951
C8	H19	1.090534
C8	C9	1.518545
C8	H20	1.089579
C9	H22	1.093960
C9	H21	1.092760
C9	C10	1.518228
C10	H24	1.090837
C10	H23	1.090223
C10	H25	1.090593
C11	C13	1.391228
C11	C14	1.385829
C12	H26	1.089764
C12	H27	1.091722
C12	C15	1.507460
C13	C16	1.385370
C14	H28	1.081865
C14	C17	1.384696
C15	H30	1.090511
C15	H31	1.090778
C15	H29	1.090231
C16	H32	1.081334
C16	C18	1.385030
C17	H33	1.081121
C17	C18	1.385165

Solvation input


CPCM Dielectric	-0.01398609Eh
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	-2637.00800737	Eh
Nuclear Repulsion	2151.43451668	Eh
Electronic Energy	-4788.44252405	Eh
One Electron Energy	-7915.19933247	Eh
Two Electron Energy	3126.75680841	Eh
Potential Energy	-5268.02085591	Eh
Kinetic Energy	2631.01284853	Eh
Virial Ratio	2.00227865
Dispersion correction	-0.018799170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.90723	-26.11124	0.79599
y	-13.03373	12.36629	-0.66743
z	4.50281	-4.94510	-0.44229
μ [Debye]			2.86974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00800737	Eh
Final Single Point Energy	-2637.02680654
CPCM Dielectric	-0.01398609	Eh
Nuclear Repulsion	2151.43451668	Eh
Dispersion correction	-0.018799170	Eh

Report data

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