Prothiofos_CONF86_water

Title:	Prothiofos_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393761
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_CONF86_water
Cl	-1.514958	-2.174205	-1.099402
Cl	-5.253567	1.326536	0.514978
S	3.062847	-0.888268	-0.638045
S	1.335051	0.323808	2.045620
P	1.627005	0.375079	0.148676
O	0.315381	0.035234	-0.763511
O	2.030853	1.770911	-0.516622
C	3.044703	-2.267612	0.563778
C	1.838443	-3.180524	0.461467
C	1.709759	-3.884220	-0.877561
C	-0.962262	0.375802	-0.422731
C	3.164322	2.526833	-0.028816
C	-1.946808	-0.597599	-0.558839
C	-1.315786	1.645243	0.008547
C	2.709615	3.670127	0.841825
C	-3.272960	-0.311286	-0.280677
C	-2.636067	1.941952	0.301669
C	-3.602940	0.961012	0.155434
H	3.148517	-1.840108	1.560622
H	3.965687	-2.810677	0.342952
H	1.940775	-3.922302	1.258184
H	0.928860	-2.620006	0.687285
H	1.552555	-3.178047	-1.693256
H	2.607654	-4.461557	-1.105132
H	0.865930	-4.574081	-0.873986
H	3.856675	1.874293	0.508529
H	3.678730	2.886330	-0.918817
H	-0.568884	2.422163	0.103649
H	3.578205	4.262402	1.130637
H	2.018931	4.325328	0.310982
H	2.227099	3.313606	1.751281
H	-4.029575	-1.074726	-0.398958
H	-2.899935	2.934770	0.637447

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	1.721740
Cl2	C18	1.728424
S3	P5	2.067999
S3	C8	1.829562
S4	P5	1.919964
P5	O7	1.598143
P5	O6	1.633382
O6	C11	1.365463
O7	C12	1.447109
C8	C9	1.516225
C8	H19	1.089603
C8	H20	1.091740
C9	H21	1.093373
C9	C10	1.518138
C9	H22	1.092024
C10	H24	1.091477
C10	H25	1.089940
C10	H23	1.090299
C11	C14	1.386528
C11	C13	1.391174
C12	H26	1.092658
C12	H27	1.089016
C12	C15	1.507281
C13	C16	1.384929
C14	H28	1.081902
C14	C17	1.384593
C15	H29	1.090253
C15	H31	1.089513
C15	H30	1.090012
C16	H32	1.081341
C16	C18	1.384854
C17	C18	1.385089
C17	H33	1.080769

Solvation input


CPCM Dielectric	-0.01667806Eh
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	-2636.99764675	Eh
Nuclear Repulsion	2137.34738614	Eh
Electronic Energy	-4774.34503290	Eh
One Electron Energy	-7886.97325463	Eh
Two Electron Energy	3112.62822173	Eh
Potential Energy	-5268.01439130	Eh
Kinetic Energy	2631.01674454	Eh
Virial Ratio	2.00227323
Dispersion correction	-0.018695955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.09375	-27.72548	1.36827
y	-1.47832	1.92528	0.44697
z	3.26992	-3.36130	-0.09138
μ [Debye]			3.66609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99764675	Eh
Final Single Point Energy	-2637.01634271
CPCM Dielectric	-0.01667806	Eh
Nuclear Repulsion	2137.34738614	Eh
Dispersion correction	-0.018695955	Eh

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