Prothiofos_CONF529_octanol

Title:	Prothiofos_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394073
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_CONF529_octanol
Cl	-0.824720	1.289643	-2.482133
Cl	-5.322247	-0.191628	0.056040
S	1.866024	-1.784500	1.398845
S	1.333053	1.257482	2.610857
P	1.647404	0.233136	1.021172
O	0.506233	0.332272	-0.145781
O	2.922594	0.623307	0.152944
C	1.531839	-2.616798	-0.200731
C	2.540408	-2.358610	-1.303392
C	2.274203	-3.263898	-2.497759
C	-0.838354	0.195409	-0.017925
C	3.411740	1.980685	0.043376
C	-1.606226	0.617621	-1.101757
C	-1.473666	-0.351317	1.087744
C	2.553292	2.844100	-0.845823
C	-2.985114	0.501435	-1.086654
C	-2.854383	-0.471063	1.113458
C	-3.599566	-0.044358	0.028477
H	0.513603	-2.384190	-0.512796
H	1.539843	-3.671513	0.085011
H	2.488934	-1.317468	-1.623139
H	3.550480	-2.527017	-0.924142
H	1.271483	-3.110143	-2.900275
H	2.984512	-3.062151	-3.300214
H	2.367619	-4.317862	-2.230680
H	3.502879	2.410288	1.042974
H	4.413846	1.871996	-0.368042
H	-0.910368	-0.696039	1.943533
H	2.419501	2.398861	-1.831577
H	1.573300	3.042048	-0.411586
H	3.050959	3.805897	-0.979716
H	-3.565861	0.834278	-1.935959
H	-3.333892	-0.899622	1.982479

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	1.722731
Cl2	C18	1.729184
S3	P5	2.064288
S3	C8	1.833860
S4	P5	1.917081
P5	O7	1.591277
P5	O6	1.635200
O6	C11	1.357569
O7	C12	1.446978
C8	H20	1.092765
C8	H19	1.090090
C8	C9	1.516487
C9	H22	1.091988
C9	H21	1.090351
C9	C10	1.522145
C10	H25	1.091283
C10	H24	1.090493
C10	H23	1.091379
C11	C13	1.393765
C11	C14	1.387456
C12	H26	1.091816
C12	H27	1.088712
C12	C15	1.507678
C13	C16	1.383857
C14	C17	1.386138
C14	H28	1.080978
C15	H30	1.090014
C15	H31	1.091171
C15	H29	1.089885
C16	C18	1.385265
C16	H32	1.081374
C17	C18	1.383676
C17	H33	1.081106

Solvation input


CPCM Dielectric	-0.01525840Eh
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	-2637.01092102	Eh
Nuclear Repulsion	2136.22404190	Eh
Electronic Energy	-4773.23496291	Eh
One Electron Energy	-7883.93497298	Eh
Two Electron Energy	3110.70001007	Eh
Potential Energy	-5268.00772308	Eh
Kinetic Energy	2630.99680207	Eh
Virial Ratio	2.00228587
Dispersion correction	-0.018655074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.25165	-26.60610	0.64554
y	-8.84115	8.03885	-0.80230
z	-9.14201	7.80694	-1.33507
μ [Debye]			4.28564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01092102	Eh
Final Single Point Energy	-2637.02957609
CPCM Dielectric	-0.0152584	Eh
Nuclear Repulsion	2136.2240419	Eh
Dispersion correction	-0.018655074	Eh

Report data

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