Prothiofos_CONF26_water

Title:	Prothiofos_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393900
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_CONF26_water
Cl	-0.549387	1.318629	-2.246399
Cl	-4.715353	-1.548786	-0.455798
S	2.003137	-0.574220	-0.607993
S	1.636177	-0.075610	2.757657
P	1.604762	0.690757	1.000281
O	0.204524	1.451855	0.590708
O	2.598075	1.918993	0.851661
C	1.876582	-2.241678	0.137373
C	0.460707	-2.778066	0.202035
C	-0.191604	-2.951675	-1.158021
C	-0.943937	0.745086	0.361336
C	2.846523	2.619860	-0.394134
C	-1.409893	0.601403	-0.941043
C	-1.667058	0.200903	1.411179
C	4.260779	2.373304	-0.848339
C	-2.576040	-0.100347	-1.200341
C	-2.832265	-0.505446	1.167220
C	-3.268551	-0.658168	-0.138775
H	2.352528	-2.216355	1.115882
H	2.500178	-2.856451	-0.514715
H	0.512675	-3.746832	0.709290
H	-0.148932	-2.133339	0.839604
H	0.363647	-3.663633	-1.772192
H	-1.210120	-3.327063	-1.054894
H	-0.242835	-2.010363	-1.707438
H	2.127627	2.323151	-1.160893
H	2.676685	3.674594	-0.181718
H	-1.322155	0.335308	2.426993
H	4.431153	1.325384	-1.094557
H	4.451361	2.963739	-1.744923
H	4.982814	2.677130	-0.090379
H	-2.928494	-0.211407	-2.216509
H	-3.387295	-0.929900	1.991721

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	1.720127
Cl2	C18	1.728277
S3	C8	1.830848
S3	P5	2.084566
S4	P5	1.917466
P5	O7	1.586607
P5	O6	1.645505
O6	C11	1.367880
O7	C12	1.450843
C8	C9	1.515452
C8	H20	1.091804
C8	H19	1.088414
C9	H21	1.094767
C9	H22	1.092624
C9	C10	1.518355
C10	H23	1.091968
C10	H25	1.091124
C10	H24	1.090379
C11	C14	1.386077
C11	C13	1.390666
C12	H27	1.089233
C12	C15	1.505726
C12	H26	1.092139
C13	C16	1.385492
C14	H28	1.081157
C14	C17	1.384252
C15	H29	1.089856
C15	H30	1.090320
C15	H31	1.090022
C16	H32	1.081275
C16	C18	1.384795
C17	C18	1.385385
C17	H33	1.080750

Solvation input


CPCM Dielectric	-0.01723798Eh
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	-2636.99551624	Eh
Nuclear Repulsion	2201.92300269	Eh
Electronic Energy	-4838.91851893	Eh
One Electron Energy	-8015.56713454	Eh
Two Electron Energy	3176.64861561	Eh
Potential Energy	-5268.01787953	Eh
Kinetic Energy	2631.02236329	Eh
Virial Ratio	2.00227028
Dispersion correction	-0.021145076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.83651	-19.72024	0.11627
y	-7.73878	7.31487	-0.42392
z	-1.66449	0.38927	-1.27521
μ [Debye]			3.42850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99551624	Eh
Final Single Point Energy	-2637.01666131
CPCM Dielectric	-0.01723798	Eh
Nuclear Repulsion	2201.92300269	Eh
Dispersion correction	-0.021145076	Eh

Report data

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