Prothiofos_CONF413_octanol

Title:	Prothiofos_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394134
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_CONF413_octanol
Cl	-1.234393	1.127748	2.557212
Cl	-4.970233	0.853137	-1.290093
S	2.210109	-1.606903	-1.277539
S	3.302182	0.556109	1.137121
P	1.963158	0.126731	-0.166684
O	0.515972	0.021871	0.587270
O	1.729241	1.125206	-1.386319
C	2.757753	-2.781172	0.011593
C	1.670329	-3.226199	0.971419
C	2.174620	-4.331083	1.887241
C	-0.733362	0.191585	0.078847
C	1.956411	2.550612	-1.270635
C	-1.687811	0.718282	0.947197
C	-1.110227	-0.142156	-1.213822
C	0.910348	3.244993	-0.435670
C	-2.994919	0.916117	0.537173
C	-2.413494	0.060701	-1.638502
C	-3.344403	0.591039	-0.762570
H	3.609002	-2.339959	0.531973
H	3.135382	-3.627403	-0.566172
H	1.333100	-2.381770	1.575167
H	0.803924	-3.575675	0.406629
H	2.475550	-5.213843	1.320619
H	3.034864	-4.003979	2.473564
H	1.397878	-4.637747	2.587866
H	2.957868	2.717724	-0.870101
H	1.939482	2.911577	-2.297298
H	-0.405527	-0.577484	-1.907949
H	1.108818	4.317612	-0.455016
H	-0.093840	3.086237	-0.829113
H	0.935577	2.931262	0.608638
H	-3.722964	1.324884	1.224396
H	-2.689619	-0.201180	-2.650449

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	1.722033
Cl2	C18	1.729248
S3	P5	2.073758
S3	C8	1.827754
S4	P5	1.917618
P5	O7	1.593480
P5	O6	1.635173
O6	C11	1.359460
O7	C12	1.448023
C8	H19	1.090912
C8	H20	1.092027
C8	C9	1.517170
C9	H21	1.091465
C9	C10	1.521121
C9	H22	1.091686
C10	H24	1.091234
C10	H25	1.090067
C10	H23	1.091277
C11	C13	1.393705
C11	C14	1.387229
C12	H26	1.091453
C12	H27	1.088402
C12	C15	1.507839
C13	C16	1.384121
C14	H28	1.080706
C14	C17	1.385644
C15	H29	1.090998
C15	H30	1.090135
C15	H31	1.090707
C16	H32	1.081395
C16	C18	1.384611
C17	C18	1.383874
C17	H33	1.081140

Solvation input


CPCM Dielectric	-0.01512341Eh
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	-2637.00964905	Eh
Nuclear Repulsion	2135.45766184	Eh
Electronic Energy	-4772.46731089	Eh
One Electron Energy	-7882.56201967	Eh
Two Electron Energy	3110.09470878	Eh
Potential Energy	-5268.01015570	Eh
Kinetic Energy	2631.00050665	Eh
Virial Ratio	2.00228398
Dispersion correction	-0.018853073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.20914	-20.46767	-0.25853
y	-12.11738	11.77039	-0.34699
z	-0.87140	-0.23199	-1.10338
μ [Debye]			3.01254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00964905	Eh
Final Single Point Energy	-2637.02850212
CPCM Dielectric	-0.01512341	Eh
Nuclear Repulsion	2135.45766184	Eh
Dispersion correction	-0.018853073	Eh

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