Prothiofos_CONF111_water

Title:	Prothiofos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393968
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_CONF111_water
Cl	-1.035649	0.213535	-2.648625
Cl	-5.496288	0.268771	0.344355
S	1.147473	-1.609071	-0.674792
S	1.417451	-0.073045	2.354411
P	1.427893	0.111600	0.439520
O	0.276227	1.087959	-0.198750
O	2.707423	0.808185	-0.205626
C	2.024576	-2.836658	0.363947
C	3.533977	-2.683168	0.404785
C	4.206823	-2.788057	-0.952284
C	-1.064271	0.870820	-0.036241
C	3.530729	1.750056	0.520488
C	-1.814248	0.462036	-1.134115
C	-1.693703	1.107436	1.174833
C	2.870117	3.097979	0.666325
C	-3.182356	0.277296	-1.026263
C	-3.060390	0.921680	1.298711
C	-3.790133	0.502766	0.198095
H	1.743532	-3.791454	-0.084983
H	1.587315	-2.803892	1.361709
H	3.801541	-1.742224	0.890657
H	3.906293	-3.473936	1.060997
H	3.979341	-3.740918	-1.433471
H	3.888102	-1.990699	-1.624587
H	5.290040	-2.718308	-0.853051
H	3.787041	1.328362	1.493796
H	4.444586	1.822000	-0.065007
H	-1.117997	1.453311	2.022211
H	2.588851	3.515168	-0.300272
H	1.985275	3.053795	1.301849
H	3.575392	3.784905	1.134363
H	-3.758091	-0.038914	-1.885124
H	-3.544732	1.108224	2.246921

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	1.720962
Cl2	C18	1.728326
S3	P5	2.069066
S3	C8	1.831736
S4	P5	1.923801
P5	O6	1.639207
P5	O7	1.593311
O6	C11	1.367660
O7	C12	1.446442
C8	H19	1.091860
C8	C9	1.517735
C8	H20	1.089862
C9	H21	1.092263
C9	H22	1.092954
C9	C10	1.518341
C10	H25	1.089987
C10	H24	1.090575
C10	H23	1.091436
C11	C13	1.391006
C11	C14	1.385234
C12	C15	1.508169
C12	H27	1.087711
C12	H26	1.091261
C13	C16	1.384731
C14	C17	1.384805
C14	H28	1.081257
C15	H31	1.090110
C15	H30	1.090316
C15	H29	1.089710
C16	H32	1.081250
C16	C18	1.385382
C17	H33	1.080966
C17	C18	1.385413

Solvation input


CPCM Dielectric	-0.01632622Eh
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	-2636.99664514	Eh
Nuclear Repulsion	2140.00815796	Eh
Electronic Energy	-4777.00480310	Eh
One Electron Energy	-7892.53154238	Eh
Two Electron Energy	3115.52673928	Eh
Potential Energy	-5268.02065824	Eh
Kinetic Energy	2631.02401310	Eh
Virial Ratio	2.00227008
Dispersion correction	-0.017652044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.81824	-36.66917	1.14907
y	-4.67006	4.61246	-0.05760
z	7.51430	-7.20528	0.30902
μ [Debye]			3.02801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99664514	Eh
Final Single Point Energy	-2637.01429718
CPCM Dielectric	-0.01632622	Eh
Nuclear Repulsion	2140.00815796	Eh
Dispersion correction	-0.017652044	Eh

Report data

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