Prothiofos_CONF497_octanol

Title:	Prothiofos_CONF497_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394091
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_CONF497_octanol
Cl	-1.559972	-1.741590	1.319843
Cl	-5.070129	1.964823	-0.315109
S	3.008004	-1.193798	-0.852652
S	1.482032	0.442636	1.751562
P	1.535704	0.072703	-0.131509
O	0.187262	-0.596913	-0.770162
O	1.677104	1.327567	-1.111115
C	3.613284	-2.109175	0.612197
C	3.056652	-3.514677	0.737393
C	1.563402	-3.571211	0.998279
C	-1.028143	0.027047	-0.652692
C	2.480592	2.479872	-0.780312
C	-1.945813	-0.417372	0.293812
C	-1.381461	1.058336	-1.509869
C	1.604811	3.617933	-0.322796
C	-3.194601	0.174674	0.399156
C	-2.624745	1.659653	-1.414267
C	-3.517498	1.217454	-0.452092
H	3.405388	-1.505893	1.497563
H	4.695505	-2.130035	0.481435
H	3.307876	-4.092087	-0.155426
H	3.594442	-3.985977	1.565409
H	0.991662	-3.187019	0.153762
H	1.239070	-4.598760	1.166727
H	1.291329	-2.988917	1.879238
H	3.222764	2.225433	-0.020638
H	3.017651	2.735872	-1.692993
H	-0.690418	1.384650	-2.274273
H	0.871248	3.889712	-1.082392
H	1.078697	3.371984	0.599408
H	2.225410	4.494479	-0.132159
H	-3.899978	-0.176956	1.139579
H	-2.887199	2.462003	-2.089724

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	1.719060
Cl2	C18	1.728580
S3	P5	2.071651
S3	C8	1.830317
S4	P5	1.919814
P5	O7	1.598219
P5	O6	1.635408
O6	C11	1.371253
O7	C12	1.443201
C8	C9	1.516888
C8	H20	1.090292
C8	H19	1.091349
C9	C10	1.516922
C9	H22	1.094053
C9	H21	1.092539
C10	H25	1.090495
C10	H24	1.090607
C10	H23	1.089816
C11	C14	1.386774
C11	C13	1.391221
C12	C15	1.507148
C12	H27	1.089475
C12	H26	1.092091
C13	C16	1.386033
C14	C17	1.384369
C14	H28	1.080895
C15	H31	1.090788
C15	H29	1.090397
C15	H30	1.089838
C16	H32	1.081400
C16	C18	1.384296
C17	H33	1.081152
C17	C18	1.385037

Solvation input


CPCM Dielectric	-0.01393779Eh
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	-2637.00905613	Eh
Nuclear Repulsion	2149.03148309	Eh
Electronic Energy	-4786.04053922	Eh
One Electron Energy	-7910.55382820	Eh
Two Electron Energy	3124.51328897	Eh
Potential Energy	-5268.02414725	Eh
Kinetic Energy	2631.01509112	Eh
Virial Ratio	2.00227819
Dispersion correction	-0.018968392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.82084	-26.59125	1.22960
y	-2.39859	2.85440	0.45581
z	-0.50120	-0.25898	-0.76018
μ [Debye]			3.85276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00905613	Eh
Final Single Point Energy	-2637.02802452
CPCM Dielectric	-0.01393779	Eh
Nuclear Repulsion	2149.03148309	Eh
Dispersion correction	-0.018968392	Eh

Report data

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