Prothiofos_CONF296_water

Title:	Prothiofos_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393890
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_CONF296_water
Cl	-1.410860	-1.702911	1.504631
Cl	-5.027433	0.551107	-1.752363
S	1.336481	-0.867548	-0.988675
S	2.889512	0.433111	1.773916
P	1.523758	0.630745	0.443559
O	0.062456	0.798937	1.147009
O	1.530662	1.957365	-0.449292
C	2.429872	-2.189567	-0.356691
C	1.819872	-3.047367	0.732944
C	2.771302	-4.166205	1.130075
C	-1.114672	0.755860	0.440091
C	2.634429	2.270150	-1.329836
C	-1.911563	-0.380834	0.527553
C	-1.549358	1.840547	-0.304848
C	3.594347	3.234337	-0.681561
C	-3.120873	-0.449682	-0.144111
C	-2.757941	1.786778	-0.978918
C	-3.525390	0.636245	-0.902328
H	3.365333	-1.730524	-0.037142
H	2.645183	-2.783111	-1.247566
H	1.594234	-2.428448	1.602625
H	0.874247	-3.465678	0.384586
H	2.997369	-4.816449	0.283456
H	3.715526	-3.770825	1.507500
H	2.335307	-4.785201	1.914332
H	3.144626	1.354201	-1.637197
H	2.178970	2.704261	-2.218388
H	-0.955888	2.742736	-0.346886
H	4.365706	3.500897	-1.404443
H	3.093807	4.152083	-0.373396
H	4.084830	2.793317	0.185280
H	-3.731631	-1.339076	-0.075110
H	-3.090430	2.638995	-1.554737

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	1.718509
Cl2	C18	1.727988
S3	P5	2.081165
S3	C8	1.828289
S4	P5	1.916818
P5	O6	1.630501
P5	O7	1.599110
O6	C11	1.373761
O7	C12	1.446200
C8	C9	1.515000
C8	H20	1.091930
C8	H19	1.089917
C9	H21	1.091017
C9	C10	1.521424
C9	H22	1.091121
C10	H24	1.091024
C10	H25	1.090095
C10	H23	1.091186
C11	C14	1.385796
C11	C13	1.390956
C12	C15	1.507103
C12	H26	1.092581
C12	H27	1.088770
C13	C16	1.385028
C14	H28	1.080703
C14	C17	1.384895
C15	H31	1.089259
C15	H30	1.089846
C15	H29	1.090233
C16	C18	1.384834
C16	H32	1.081114
C17	C18	1.385125
C17	H33	1.080921

Solvation input


CPCM Dielectric	-0.01771946Eh
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	-2636.99601513	Eh
Nuclear Repulsion	2142.93852538	Eh
Electronic Energy	-4779.93454051	Eh
One Electron Energy	-7898.02046814	Eh
Two Electron Energy	3118.08592763	Eh
Potential Energy	-5268.01458490	Eh
Kinetic Energy	2631.01856977	Eh
Virial Ratio	2.00227191
Dispersion correction	-0.018208392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.21426	-31.76207	0.45219
y	-4.08832	4.17218	0.08386
z	-3.38639	1.53567	-1.85072
μ [Debye]			4.84724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99601513	Eh
Final Single Point Energy	-2637.01422352
CPCM Dielectric	-0.01771946	Eh
Nuclear Repulsion	2142.93852538	Eh
Dispersion correction	-0.018208392	Eh

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