Prothiofos_CONF186_water

Title:	Prothiofos_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393929
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_CONF186_water
Cl	-1.565417	-1.835139	1.200644
Cl	-5.263740	1.727656	-0.340119
S	2.949782	-1.011020	-0.879056
S	1.326447	0.488424	1.763478
P	1.434867	0.193248	-0.131202
O	0.133378	-0.519784	-0.823075
O	1.523865	1.503128	-1.045004
C	3.653748	-1.842087	0.593034
C	3.188536	-3.275070	0.765816
C	1.705570	-3.416496	1.051811
C	-1.116484	0.036654	-0.694127
C	2.173376	2.716074	-0.609911
C	-2.016371	-0.493802	0.224467
C	-1.514357	1.083043	-1.511862
C	3.677059	2.600352	-0.586947
C	-3.297272	0.023601	0.337923
C	-2.790637	1.609763	-1.409087
C	-3.667970	1.078882	-0.478089
H	3.428503	-1.230288	1.467644
H	4.730916	-1.798425	0.433452
H	3.461359	-3.858353	-0.116271
H	3.767399	-3.689009	1.596230
H	1.100417	-3.077169	0.211178
H	1.446187	-4.458838	1.238148
H	1.412020	-2.837447	1.927827
H	1.851870	3.469037	-1.326923
H	1.785634	2.998025	0.370443
H	-0.833099	1.481072	-2.250461
H	4.096613	3.580439	-0.358349
H	4.026725	1.907089	0.178191
H	4.072396	2.284337	-1.551835
H	-3.989982	-0.395262	1.054697
H	-3.090193	2.423944	-2.053765

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	1.719147
Cl2	C18	1.728128
S3	C8	1.831199
S3	P5	2.074732
S4	P5	1.920598
P5	O6	1.637369
P5	O7	1.599606
O6	C11	1.374193
O7	C12	1.443055
C8	C9	1.516481
C8	H20	1.089800
C8	H19	1.090860
C9	C10	1.516899
C9	H22	1.093625
C9	H21	1.092121
C10	H24	1.090173
C10	H25	1.090355
C10	H23	1.089962
C11	C13	1.391041
C11	C14	1.386335
C12	C15	1.508304
C12	H26	1.088313
C12	H27	1.091299
C13	C16	1.386104
C14	C17	1.384517
C14	H28	1.080772
C15	H30	1.090099
C15	H29	1.090345
C15	H31	1.089571
C16	H32	1.081230
C16	C18	1.384525
C17	C18	1.385029
C17	H33	1.080849

Solvation input


CPCM Dielectric	-0.01618828Eh
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	-2636.99475606	Eh
Nuclear Repulsion	2146.81269317	Eh
Electronic Energy	-4783.80744923	Eh
One Electron Energy	-7906.27488530	Eh
Two Electron Energy	3122.46743607	Eh
Potential Energy	-5268.01566890	Eh
Kinetic Energy	2631.02091285	Eh
Virial Ratio	2.00227054
Dispersion correction	-0.018840259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.56695	-32.21155	1.35540
y	-2.98286	3.61073	0.62787
z	-0.25812	-0.45668	-0.71480
μ [Debye]			4.20916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99475606	Eh
Final Single Point Energy	-2637.01359631
CPCM Dielectric	-0.01618828	Eh
Nuclear Repulsion	2146.81269317	Eh
Dispersion correction	-0.018840259	Eh

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