Prothiofos_CONF475_octanol

Title:	Prothiofos_CONF475_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394102
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_CONF475_octanol
Cl	-1.129089	2.792211	0.428755
Cl	-5.127927	-0.781244	0.193449
S	2.423835	-1.431923	-1.043225
S	1.306284	0.145586	1.780721
P	1.678735	0.261998	-0.098936
O	0.397275	0.739214	-1.009659
O	2.747928	1.325544	-0.606666
C	2.311036	-2.704925	0.264090
C	0.942441	-3.344711	0.385642
C	0.936913	-4.417491	1.464106
C	-0.881099	0.364920	-0.718532
C	2.659538	2.721045	-0.229479
C	-1.717484	1.245109	-0.040115
C	-1.371752	-0.864231	-1.128251
C	4.056577	3.273059	-0.128684
C	-3.030150	0.900474	0.237118
C	-2.679968	-1.225822	-0.852519
C	-3.494710	-0.341215	-0.164873
H	2.640965	-2.262075	1.203828
H	3.063067	-3.439850	-0.030437
H	0.200260	-2.581017	0.626600
H	0.654530	-3.777272	-0.575094
H	1.167070	-3.995716	2.444054
H	-0.041761	-4.893587	1.532726
H	1.669634	-5.199848	1.257776
H	2.078144	3.242897	-0.990365
H	2.139938	2.817939	0.726165
H	-0.730168	-1.540873	-1.677473
H	4.002656	4.332544	0.123625
H	4.627921	2.771408	0.652639
H	4.596173	3.181942	-1.071595
H	-3.674454	1.591479	0.763231
H	-3.052640	-2.188220	-1.174615

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	1.720341
Cl2	C18	1.728993
S3	P5	2.077552
S3	C8	1.828204
S4	P5	1.919735
P5	O7	1.591255
P5	O6	1.642952
O6	C11	1.363485
O7	C12	1.448277
C8	C9	1.515636
C8	H19	1.089989
C8	H20	1.091976
C9	H22	1.092252
C9	H21	1.091843
C9	C10	1.521175
C10	H24	1.090495
C10	H23	1.091405
C10	H25	1.091574
C11	C13	1.390871
C11	C14	1.385432
C12	C15	1.505522
C12	H26	1.090548
C12	H27	1.092075
C13	C16	1.385180
C14	H28	1.082183
C14	C17	1.384993
C15	H29	1.090448
C15	H30	1.090208
C15	H31	1.090205
C16	H32	1.081393
C16	C18	1.385354
C17	H33	1.081129
C17	C18	1.385349

Solvation input


CPCM Dielectric	-0.01445242Eh
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	-2637.01142756	Eh
Nuclear Repulsion	2137.28609977	Eh
Electronic Energy	-4774.29752732	Eh
One Electron Energy	-7886.65601989	Eh
Two Electron Energy	3112.35849256	Eh
Potential Energy	-5268.02588608	Eh
Kinetic Energy	2631.01445853	Eh
Virial Ratio	2.00227934
Dispersion correction	-0.018392660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.21516	-24.80930	0.40586
y	-14.26137	13.66225	-0.59912
z	2.49023	-3.05874	-0.56851
μ [Debye]			2.33910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01142756	Eh
Final Single Point Energy	-2637.02982022
CPCM Dielectric	-0.01445242	Eh
Nuclear Repulsion	2137.28609977	Eh
Dispersion correction	-0.018392660	Eh

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