Prothiofos_CONF17_water

Title:	Prothiofos_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393937
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_CONF17_water
Cl	-0.390511	1.357414	-2.211865
Cl	-4.718657	-1.276204	-0.427174
S	2.018248	-0.830926	-0.678757
S	1.857814	-0.282257	2.691766
P	1.790795	0.474919	0.930895
O	0.424951	1.325619	0.590758
O	2.861578	1.625193	0.713226
C	1.818486	-2.483058	0.085836
C	0.375942	-2.917356	0.256488
C	-0.400529	-3.009536	-1.046046
C	-0.770259	0.701320	0.373085
C	3.057202	2.341251	-0.530913
C	-1.279093	0.648978	-0.919723
C	-1.499730	0.161631	1.420146
C	2.417635	3.705719	-0.480849
C	-2.499919	0.046893	-1.174448
C	-2.719059	-0.448695	1.180161
C	-3.202581	-0.506350	-0.116495
H	2.363307	-2.490016	1.029362
H	2.348322	-3.143052	-0.603926
H	0.401261	-3.899327	0.736143
H	-0.128276	-2.249592	0.956593
H	0.041584	-3.749472	-1.715861
H	-1.433913	-3.304803	-0.862183
H	-0.421699	-2.055993	-1.574828
H	4.137062	2.419375	-0.647932
H	2.680441	1.763972	-1.378962
H	-1.115680	0.223445	2.429188
H	2.757280	4.272380	0.386370
H	2.708514	4.258515	-1.374068
H	1.330361	3.650959	-0.462291
H	-2.886157	0.005338	-2.183333
H	-3.281358	-0.870934	2.001049

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	1.720782
Cl2	C18	1.728492
S3	C8	1.831406
S3	P5	2.085173
S4	P5	1.917935
P5	O7	1.586533
P5	O6	1.644662
O6	C11	1.365891
O7	C12	1.448755
C8	C9	1.516137
C8	H20	1.091829
C8	H19	1.089550
C9	H21	1.093150
C9	H22	1.091005
C9	C10	1.519210
C10	H23	1.091614
C10	H25	1.090552
C10	H24	1.090353
C11	C13	1.390325
C11	C14	1.385543
C12	C15	1.507755
C12	H26	1.088988
C12	H27	1.092880
C13	C16	1.384849
C14	C17	1.384505
C14	H28	1.081426
C15	H29	1.090198
C15	H31	1.088810
C15	H30	1.089970
C16	H32	1.081090
C16	C18	1.385307
C17	C18	1.385076
C17	H33	1.080890

Solvation input


CPCM Dielectric	-0.01714982Eh
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	-2636.99551653	Eh
Nuclear Repulsion	2210.56767459	Eh
Electronic Energy	-4847.56319112	Eh
One Electron Energy	-8032.80787568	Eh
Two Electron Energy	3185.24468456	Eh
Potential Energy	-5268.01789286	Eh
Kinetic Energy	2631.02237633	Eh
Virial Ratio	2.00227027
Dispersion correction	-0.021694913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97771	-14.08936	-0.11165
y	-5.39108	5.02750	-0.36358
z	-0.57143	-0.67865	-1.25008
μ [Debye]			3.32126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99551653	Eh
Final Single Point Energy	-2637.01721144
CPCM Dielectric	-0.01714982	Eh
Nuclear Repulsion	2210.56767459	Eh
Dispersion correction	-0.021694913	Eh

Report data

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