Prothiofos_CONF290_water

Title:	Prothiofos_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393892
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_CONF290_water
Cl	-0.657392	1.556905	-2.385895
Cl	-5.076761	1.525888	0.658218
S	3.050827	-0.967409	-0.943322
S	1.512551	-0.684716	2.096055
P	1.546614	-0.181841	0.238425
O	0.220433	-0.625380	-0.624090
O	1.646210	1.369930	-0.102722
C	3.353174	-2.570819	-0.118349
C	2.275585	-3.610195	-0.360614
C	2.627009	-4.918869	0.331765
C	-1.010091	-0.115262	-0.298270
C	1.788821	2.411025	0.888287
C	-1.544952	0.920209	-1.057147
C	-1.742077	-0.645841	0.751722
C	0.442424	2.928151	1.324927
C	-2.801468	1.428035	-0.770039
C	-2.997520	-0.145302	1.053097
C	-3.510863	0.892257	0.292154
H	3.503078	-2.379275	0.944798
H	4.310054	-2.896655	-0.529978
H	1.315682	-3.247703	0.012899
H	2.157914	-3.770948	-1.433755
H	3.579028	-5.315818	-0.023747
H	2.704481	-4.786744	1.412026
H	1.863548	-5.673951	0.145242
H	2.364485	2.039417	1.736869
H	2.373248	3.188659	0.400400
H	-1.334490	-1.465746	1.326623
H	-0.142581	2.155236	1.824376
H	0.589769	3.745806	2.031181
H	-0.131839	3.312305	0.481966
H	-3.213784	2.229252	-1.367524
H	-3.563525	-0.564981	1.872718

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	1.720092
Cl2	C18	1.728447
S3	P5	2.067922
S3	C8	1.828365
S4	P5	1.924794
P5	O7	1.591947
P5	O6	1.642990
O6	C11	1.371338
O7	C12	1.444408
C8	H19	1.090615
C8	H20	1.091433
C8	C9	1.516639
C9	H21	1.091937
C9	H22	1.091476
C9	C10	1.521682
C10	H23	1.091008
C10	H24	1.091065
C10	H25	1.089868
C11	C14	1.385569
C11	C13	1.390745
C12	H27	1.088257
C12	H26	1.090675
C12	C15	1.506937
C13	C16	1.385334
C14	C17	1.384739
C14	H28	1.081149
C15	H30	1.090443
C15	H29	1.090448
C15	H31	1.089925
C16	H32	1.081176
C16	C18	1.385119
C17	H33	1.080866
C17	C18	1.385310

Solvation input


CPCM Dielectric	-0.01582511Eh
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	-2636.99645942	Eh
Nuclear Repulsion	2146.82598622	Eh
Electronic Energy	-4783.82244565	Eh
One Electron Energy	-7905.84025158	Eh
Two Electron Energy	3122.01780593	Eh
Potential Energy	-5268.02059684	Eh
Kinetic Energy	2631.02413742	Eh
Virial Ratio	2.00226996
Dispersion correction	-0.018924432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.57848	-21.19039	0.38810
y	-16.75706	16.57702	-0.18004
z	10.20297	-9.84347	0.35950
μ [Debye]			1.42039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99645942	Eh
Final Single Point Energy	-2637.01538386
CPCM Dielectric	-0.01582511	Eh
Nuclear Repulsion	2146.82598622	Eh
Dispersion correction	-0.018924432	Eh

Report data

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