Prothiofos_CONF348_water

Title:	Prothiofos_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393869
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_CONF348_water
Cl	-0.731272	1.144092	-2.541108
Cl	-5.102334	-0.793597	-0.092223
S	1.889604	-1.741483	1.134992
S	1.577698	1.141448	2.730170
P	1.768291	0.312376	1.008257
O	0.567753	0.661921	-0.048489
O	3.001722	0.734439	0.099717
C	2.481649	-2.287102	-0.517672
C	1.516445	-2.107256	-1.673609
C	0.185356	-2.816189	-1.497582
C	-0.739717	0.307262	0.021411
C	3.580472	2.062548	0.130338
C	-1.490037	0.491383	-1.138473
C	-1.356930	-0.219623	1.146741
C	2.715923	3.087053	-0.559669
C	-2.832001	0.158500	-1.181379
C	-2.699150	-0.563184	1.113323
C	-3.425958	-0.372325	-0.048094
H	2.684934	-3.347026	-0.349597
H	3.438330	-1.805270	-0.710251
H	1.364936	-1.047539	-1.880228
H	2.027033	-2.509130	-2.553271
H	0.326899	-3.890291	-1.365876
H	-0.365836	-2.447575	-0.631913
H	-0.446268	-2.670032	-2.373782
H	3.776923	2.342046	1.166671
H	4.536666	1.949918	-0.376243
H	-0.810696	-0.360089	2.068767
H	1.790956	3.281903	-0.016871
H	3.268416	4.025579	-0.612245
H	2.469264	2.786509	-1.577819
H	-3.399456	0.308927	-2.089272
H	-3.164322	-0.973123	1.998682

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	1.723119
Cl2	C18	1.729062
S3	P5	2.061338
S3	C8	1.838346
S4	P5	1.920591
P5	O7	1.589004
P5	O6	1.637127
O6	C11	1.356520
O7	C12	1.449056
C8	H19	1.092251
C8	H20	1.088342
C8	C9	1.516626
C9	H21	1.090251
C9	H22	1.093622
C9	C10	1.518344
C10	H23	1.091364
C10	H24	1.090446
C10	H25	1.089971
C11	C13	1.393632
C11	C14	1.387417
C12	H27	1.087942
C12	H26	1.091191
C12	C15	1.507702
C13	C16	1.383300
C14	H28	1.080849
C14	C17	1.385895
C15	H30	1.090341
C15	H31	1.089861
C15	H29	1.090028
C16	H32	1.081158
C16	C18	1.385242
C17	H33	1.080877
C17	C18	1.383317

Solvation input


CPCM Dielectric	-0.01696439Eh
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	-2636.99675986	Eh
Nuclear Repulsion	2173.28750096	Eh
Electronic Energy	-4810.28426082	Eh
One Electron Energy	-7958.31941051	Eh
Two Electron Energy	3148.03514969	Eh
Potential Energy	-5268.00578735	Eh
Kinetic Energy	2631.00902749	Eh
Virial Ratio	2.00227583
Dispersion correction	-0.020650857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.34341	-21.25352	1.08989
y	-4.60594	4.04897	-0.55697
z	-6.28829	4.82545	-1.46285
μ [Debye]			4.84811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99675986	Eh
Final Single Point Energy	-2637.01741072
CPCM Dielectric	-0.01696439	Eh
Nuclear Repulsion	2173.28750096	Eh
Dispersion correction	-0.020650857	Eh

Report data

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