Prothiofos_CONF211_water

Title:	Prothiofos_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393915
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_CONF211_water
Cl	-1.514606	-1.279778	1.822440
Cl	-5.103712	0.282573	-1.853610
S	1.170664	-0.994823	-0.718821
S	2.696493	0.681500	1.863259
P	1.426644	0.716748	0.427259
O	-0.055212	1.105898	1.001811
O	1.596472	1.844690	-0.690231
C	1.691054	-2.320884	0.432665
C	3.156262	-2.680551	0.271982
C	3.553067	-3.785910	1.239472
C	-1.212258	0.915293	0.293246
C	2.888274	2.298704	-1.155094
C	-2.015655	-0.177678	0.600309
C	-1.619518	1.812456	-0.679627
C	3.576544	1.304289	-2.056236
C	-3.217208	-0.380348	-0.056104
C	-2.819264	1.623134	-1.345561
C	-3.604511	0.526826	-1.029049
H	1.046290	-3.166460	0.190710
H	1.459568	-2.019207	1.453338
H	3.343651	-2.998978	-0.755682
H	3.767871	-1.793822	0.447575
H	2.969858	-4.692483	1.070797
H	4.605647	-4.044594	1.123912
H	3.399376	-3.479594	2.275318
H	2.673597	3.221746	-1.689406
H	3.509491	2.544811	-0.292049
H	-1.009302	2.674818	-0.909921
H	3.888350	0.407069	-1.522508
H	2.942975	1.011304	-2.892808
H	4.472245	1.773949	-2.463503
H	-3.834810	-1.233360	0.188278
H	-3.131295	2.329467	-2.101868

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	1.720255
Cl2	C18	1.728341
S3	P5	2.075693
S3	C8	1.831711
S4	P5	1.917252
P5	O7	1.596834
P5	O6	1.636290
O6	C11	1.370091
O7	C12	1.446022
C8	C9	1.517239
C8	H19	1.090533
C8	H20	1.089205
C9	H21	1.092064
C9	H22	1.091415
C9	C10	1.521614
C10	H23	1.091081
C10	H24	1.090044
C10	H25	1.091067
C11	C14	1.384646
C11	C13	1.390798
C12	H26	1.087926
C12	H27	1.091479
C12	C15	1.508189
C13	C16	1.384082
C14	C17	1.385172
C14	H28	1.081234
C15	H29	1.089538
C15	H31	1.090288
C15	H30	1.089542
C16	C18	1.385493
C16	H32	1.081103
C17	C18	1.385166
C17	H33	1.080865

Solvation input


CPCM Dielectric	-0.01745937Eh
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	-2636.99608961	Eh
Nuclear Repulsion	2143.67633440	Eh
Electronic Energy	-4780.67242401	Eh
One Electron Energy	-7899.50816153	Eh
Two Electron Energy	3118.83573753	Eh
Potential Energy	-5268.01439841	Eh
Kinetic Energy	2631.01830881	Eh
Virial Ratio	2.00227204
Dispersion correction	-0.018327995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.97212	-35.48197	0.49016
y	-8.25313	8.10335	-0.14978
z	-6.06578	4.42601	-1.63977
μ [Debye]			4.36682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99608961	Eh
Final Single Point Energy	-2637.0144176
CPCM Dielectric	-0.01745937	Eh
Nuclear Repulsion	2143.6763344	Eh
Dispersion correction	-0.018327995	Eh

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