Prothiofos_CONF436_water

Title:	Prothiofos_CONF436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393841
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_CONF436_water
Cl	-0.788542	-0.817452	-2.194038
Cl	-5.206341	1.757185	-0.558437
S	2.575039	-1.683540	1.000957
S	1.221842	0.724126	2.759982
P	1.178002	-0.175204	1.062474
O	-0.186023	-0.995144	0.685076
O	1.278917	0.759420	-0.228609
C	2.327211	-2.500788	-0.626528
C	2.983400	-1.800825	-1.800554
C	4.491983	-1.686424	-1.683321
C	-1.346576	-0.321407	0.399594
C	2.011460	2.003395	-0.236710
C	-1.751946	-0.174110	-0.921680
C	-2.139902	0.171499	1.421773
C	3.505139	1.800224	-0.230748
C	-2.943696	0.464869	-1.224017
C	-3.332999	0.813017	1.134723
C	-3.719131	0.958086	-0.187374
H	1.260423	-2.650011	-0.782112
H	2.766753	-3.488655	-0.473867
H	2.730510	-2.386943	-2.688371
H	2.537085	-0.817907	-1.952516
H	4.955664	-2.669190	-1.586101
H	4.913670	-1.207547	-2.567191
H	4.788746	-1.092874	-0.818406
H	1.689658	2.501737	-1.149040
H	1.692480	2.610212	0.612021
H	-1.832240	0.037453	2.449499
H	3.988732	2.772919	-0.329358
H	3.855679	1.351931	0.698918
H	3.833002	1.180599	-1.065244
H	-3.255913	0.574753	-2.253190
H	-3.948938	1.190255	1.938407

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	1.720736
Cl2	C18	1.728595
S3	C8	1.837939
S3	P5	2.056836
S4	P5	1.921523
P5	O6	1.635633
P5	O7	1.597060
O6	C11	1.371971
O7	C12	1.443662
C8	H20	1.091963
C8	C9	1.516202
C8	H19	1.088352
C9	C10	1.517450
C9	H21	1.093484
C9	H22	1.090146
C10	H25	1.090160
C10	H23	1.091000
C10	H24	1.090124
C11	C13	1.389887
C11	C14	1.384620
C12	H26	1.088231
C12	C15	1.507445
C12	H27	1.091018
C13	C16	1.385630
C14	H28	1.081131
C14	C17	1.384711
C15	H30	1.090011
C15	H31	1.089868
C15	H29	1.090744
C16	C18	1.385349
C16	H32	1.081088
C17	C18	1.384949
C17	H33	1.080554

Solvation input


CPCM Dielectric	-0.01686624Eh
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	-2636.99723818	Eh
Nuclear Repulsion	2158.72687874	Eh
Electronic Energy	-4795.72411692	Eh
One Electron Energy	-7929.25171917	Eh
Two Electron Energy	3133.52760225	Eh
Potential Energy	-5268.02291225	Eh
Kinetic Energy	2631.02567407	Eh
Virial Ratio	2.00226967
Dispersion correction	-0.019852565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.19201	-34.60852	0.58348
y	-2.67984	2.61574	-0.06409
z	-6.87891	5.18143	-1.69748
μ [Debye]			4.56534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99723818	Eh
Final Single Point Energy	-2637.01709074
CPCM Dielectric	-0.01686624	Eh
Nuclear Repulsion	2158.72687874	Eh
Dispersion correction	-0.019852565	Eh

Report data

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