Prothiofos_CONF133_water

Title:	Prothiofos_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393957
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_CONF133_water
Cl	-1.518744	2.122486	1.480130
Cl	-4.748850	-1.773916	-0.290402
S	1.973807	-1.032434	-1.103757
S	1.830841	0.903347	1.679675
P	1.620531	0.822679	-0.226145
O	0.180334	1.346543	-0.818952
O	2.481636	1.822071	-1.120529
C	1.816372	-2.188746	0.302619
C	0.391813	-2.495693	0.721736
C	0.379281	-3.496823	1.867913
C	-0.970565	0.615597	-0.693443
C	3.767959	2.320146	-0.695549
C	-1.847473	0.862317	0.357884
C	-1.295786	-0.336073	-1.647213
C	4.864849	1.294846	-0.843605
C	-3.016330	0.128672	0.483594
C	-2.461160	-1.074455	-1.535872
C	-3.301068	-0.846078	-0.458260
H	2.406049	-1.791534	1.129581
H	2.319729	-3.089763	-0.054088
H	-0.110451	-1.577494	1.033318
H	-0.166924	-2.889421	-0.129338
H	0.865783	-4.432168	1.586719
H	0.898732	-3.102492	2.742837
H	-0.641481	-3.732682	2.168322
H	3.950385	3.183053	-1.332536
H	3.696513	2.673115	0.335124
H	-0.635040	-0.497201	-2.487195
H	5.818657	1.770311	-0.614495
H	4.740210	0.458224	-0.155924
H	4.918749	0.907198	-1.860869
H	-3.692758	0.322053	1.304675
H	-2.700837	-1.819029	-2.282002

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	1.719164
Cl2	C18	1.727754
S3	C8	1.827495
S3	P5	2.082415
S4	P5	1.919085
P5	O7	1.593803
P5	O6	1.643174
O6	C11	1.369161
O7	C12	1.443369
C8	C9	1.516326
C8	H19	1.090579
C8	H20	1.091989
C9	H22	1.091575
C9	H21	1.091990
C9	C10	1.521887
C10	H25	1.089876
C10	H24	1.091246
C10	H23	1.091157
C11	C13	1.391088
C11	C14	1.386045
C12	C15	1.508751
C12	H27	1.091778
C12	H26	1.087952
C13	C16	1.385736
C14	H28	1.080795
C14	C17	1.384089
C15	H29	1.090095
C15	H31	1.089955
C15	H30	1.090127
C16	H32	1.081261
C16	C18	1.385028
C17	H33	1.080993
C17	C18	1.385225

Solvation input


CPCM Dielectric	-0.01709629Eh
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	-2636.99380531	Eh
Nuclear Repulsion	2170.23760436	Eh
Electronic Energy	-4807.23140967	Eh
One Electron Energy	-7952.72734534	Eh
Two Electron Energy	3145.49593566	Eh
Potential Energy	-5268.01553352	Eh
Kinetic Energy	2631.02172820	Eh
Virial Ratio	2.00226987
Dispersion correction	-0.019433866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.39390	-26.46569	0.92821
y	-14.17126	12.97593	-1.19533
z	-0.09001	-0.78531	-0.87532
μ [Debye]			4.44383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99380531	Eh
Final Single Point Energy	-2637.01323918
CPCM Dielectric	-0.01709629	Eh
Nuclear Repulsion	2170.23760436	Eh
Dispersion correction	-0.019433866	Eh

Report data

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