Prothiofos_CONF229_water

Title:	Prothiofos_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393908
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_CONF229_water
Cl	-1.064223	2.554274	0.956494
Cl	-4.905748	-1.068183	0.036602
S	2.164478	-1.515539	-1.132189
S	1.698987	0.325541	1.714285
P	1.819197	0.312661	-0.200616
O	0.507733	0.941100	-0.974648
O	2.945325	1.194764	-0.898040
C	1.977084	-2.700176	0.247929
C	0.539454	-3.039016	0.587142
C	0.479177	-4.030225	1.739040
C	-0.752718	0.463259	-0.730848
C	3.441859	2.430796	-0.331274
C	-1.590026	1.119809	0.165623
C	-1.222953	-0.648355	-1.412550
C	2.495345	3.586842	-0.527799
C	-2.873711	0.653817	0.401954
C	-2.502045	-1.127112	-1.185308
C	-3.310823	-0.476165	-0.269113
H	2.518785	-2.309026	1.108979
H	2.515808	-3.583135	-0.102500
H	-0.000075	-2.129452	0.857393
H	0.043311	-3.452348	-0.293063
H	1.011235	-4.953059	1.502924
H	0.925082	-3.611596	2.642512
H	-0.552610	-4.294205	1.971419
H	3.662483	2.275746	0.726402
H	4.383289	2.605504	-0.848593
H	-0.585693	-1.143434	-2.131693
H	2.984836	4.497366	-0.180735
H	2.239101	3.724865	-1.577768
H	1.576553	3.470504	0.045847
H	-3.518008	1.168167	1.101359
H	-2.854629	-1.997941	-1.719653

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	1.720359
Cl2	C18	1.728506
S3	P5	2.080712
S3	C8	1.828444
S4	P5	1.918714
P5	O7	1.591437
P5	O6	1.647422
O6	C11	1.369857
O7	C12	1.447600
C8	C9	1.515473
C8	H19	1.089883
C8	H20	1.092081
C9	H21	1.091528
C9	C10	1.520854
C9	H22	1.091679
C10	H25	1.090078
C10	H23	1.091082
C10	H24	1.091028
C11	C14	1.386191
C11	C13	1.391331
C12	H26	1.091510
C12	C15	1.506968
C12	H27	1.088316
C13	C16	1.385947
C14	H28	1.080912
C14	C17	1.384530
C15	H30	1.089562
C15	H29	1.090463
C15	H31	1.089396
C16	H32	1.081130
C16	C18	1.385012
C17	H33	1.080825
C17	C18	1.384654

Solvation input


CPCM Dielectric	-0.01607788Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99475766	Eh
Nuclear Repulsion	2168.18604710	Eh
Electronic Energy	-4805.18080476	Eh
One Electron Energy	-7948.65873371	Eh
Two Electron Energy	3143.47792895	Eh
Potential Energy	-5268.01796015	Eh
Kinetic Energy	2631.02320250	Eh
Virial Ratio	2.00226967
Dispersion correction	-0.019306260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.83762	-19.39907	0.43855
y	-11.43964	10.75063	-0.68901
z	1.56039	-2.16624	-0.60585
μ [Debye]			2.58479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99475766	Eh
Final Single Point Energy	-2637.01406392
CPCM Dielectric	-0.01607788	Eh
Nuclear Repulsion	2168.1860471	Eh
Dispersion correction	-0.019306260	Eh

Report data

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