Prothiofos_CONF339_octanol

Title:	Prothiofos_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394168
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_CONF339_octanol
Cl	-0.862432	0.775001	-2.620893
Cl	-4.969910	-1.375788	0.088552
S	1.997491	-0.572342	-0.937389
S	1.621801	0.272279	2.344846
P	1.549199	0.851365	0.511884
O	0.129038	1.500609	0.030907
O	2.384963	2.141528	0.088249
C	2.376602	-2.104088	-0.009005
C	1.312603	-3.173864	-0.178796
C	-0.046404	-2.810217	0.393017
C	-1.048456	0.812548	0.069939
C	3.824610	2.158613	0.012396
C	-1.633588	0.410353	-1.126779
C	-1.696869	0.559167	1.268051
C	4.475658	2.431282	1.345313
C	-2.846029	-0.260364	-1.128686
C	-2.905313	-0.116166	1.281075
C	-3.463354	-0.527679	0.081978
H	2.521610	-1.841384	1.039450
H	3.336008	-2.442858	-0.399985
H	1.217606	-3.436105	-1.235354
H	1.695932	-4.068257	0.321219
H	-0.727631	-3.659631	0.331924
H	0.025019	-2.515301	1.440773
H	-0.506894	-1.988846	-0.156119
H	4.184246	1.220350	-0.417295
H	4.051980	2.951629	-0.698536
H	-1.262202	0.900685	2.196920
H	4.339575	1.609415	2.046365
H	5.547261	2.561168	1.187933
H	4.092442	3.345153	1.799467
H	-3.294970	-0.570383	-2.062256
H	-3.402582	-0.311348	2.220993

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	1.720473
Cl2	C18	1.728885
S3	C8	1.830811
S3	P5	2.080457
S4	P5	1.923632
P5	O7	1.594518
P5	O6	1.633926
O6	C11	1.364347
O7	C12	1.441745
C8	H20	1.089996
C8	C9	1.518336
C8	H19	1.090550
C9	H21	1.092753
C9	H22	1.094027
C9	C10	1.518588
C10	H23	1.090553
C10	H24	1.090811
C10	H25	1.090070
C11	C14	1.385682
C11	C13	1.391501
C12	H26	1.092845
C12	H27	1.089034
C12	C15	1.508270
C13	C16	1.385597
C14	H28	1.080911
C14	C17	1.384406
C15	H30	1.090858
C15	H29	1.088787
C15	H31	1.090078
C16	H32	1.081301
C16	C18	1.385011
C17	H33	1.081119
C17	C18	1.385130

Solvation input


CPCM Dielectric	-0.01403684Eh
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	-2637.00661609	Eh
Nuclear Repulsion	2173.28665830	Eh
Electronic Energy	-4810.29327439	Eh
One Electron Energy	-7958.80948451	Eh
Two Electron Energy	3148.51621013	Eh
Potential Energy	-5268.02871643	Eh
Kinetic Energy	2631.02210034	Eh
Virial Ratio	2.00227460
Dispersion correction	-0.019682492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.85608	-25.64977	1.20631
y	-8.05016	7.30367	-0.74649
z	9.89852	-10.08655	-0.18802
μ [Debye]			3.63733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00661609	Eh
Final Single Point Energy	-2637.02629858
CPCM Dielectric	-0.01403684	Eh
Nuclear Repulsion	2173.2866583	Eh
Dispersion correction	-0.019682492	Eh

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