Prothiofos_CONF3_water

Title:	Prothiofos_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393889
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_CONF3_water
Cl	-1.686160	-0.018801	2.567388
Cl	-4.749665	-0.914965	-1.745593
S	1.854843	-0.978929	-0.838826
S	2.954752	1.037311	1.690778
P	1.764919	0.815611	0.202146
O	0.217882	1.033353	0.674071
O	1.855031	1.892023	-0.974348
C	2.205103	-2.165541	0.510901
C	1.040154	-2.434004	1.443377
C	-0.180600	-3.024253	0.760302
C	-0.912655	0.587450	0.054654
C	3.093343	2.524955	-1.367994
C	-1.917583	0.064267	0.863365
C	-1.115438	0.660384	-1.315328
C	3.999128	1.606822	-2.148103
C	-3.104346	-0.394255	0.317972
C	-2.294312	0.196390	-1.875021
C	-3.276890	-0.330564	-1.054363
H	3.080979	-1.805426	1.049947
H	2.497847	-3.072781	-0.021370
H	1.405352	-3.130085	2.203523
H	0.777037	-1.520356	1.979566
H	-0.980901	-3.196986	1.479869
H	-0.574394	-2.366123	-0.015346
H	0.056412	-3.981211	0.292117
H	2.782436	3.372874	-1.974965
H	3.593777	2.910837	-0.478420
H	-0.365010	1.088697	-1.964955
H	3.492710	1.181538	-3.014368
H	4.849400	2.185975	-2.509385
H	4.390082	0.793833	-1.536852
H	-3.874556	-0.800767	0.958556
H	-2.436483	0.254748	-2.944846

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	1.721671
Cl2	C18	1.728696
S3	C8	1.830981
S3	P5	2.076556
S4	P5	1.918562
P5	O7	1.597160
P5	O6	1.632007
O6	C11	1.364046
O7	C12	1.445329
C8	H19	1.089684
C8	C9	1.516143
C8	H20	1.091831
C9	H22	1.091550
C9	H21	1.093490
C9	C10	1.518297
C10	H23	1.089998
C10	H24	1.090797
C10	H25	1.091394
C11	C14	1.386828
C11	C13	1.391982
C12	H26	1.088138
C12	H27	1.091183
C12	C15	1.507310
C13	C16	1.384233
C14	C17	1.385024
C14	H28	1.081022
C15	H30	1.090369
C15	H29	1.089835
C15	H31	1.089690
C16	H32	1.081121
C16	C18	1.384605
C17	H33	1.080807
C17	C18	1.384420

Solvation input


CPCM Dielectric	-0.01770174Eh
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	-2636.99644973	Eh
Nuclear Repulsion	2174.25580898	Eh
Electronic Energy	-4811.25225871	Eh
One Electron Energy	-7960.36789196	Eh
Two Electron Energy	3149.11563326	Eh
Potential Energy	-5268.00783360	Eh
Kinetic Energy	2631.01138387	Eh
Virial Ratio	2.00227482
Dispersion correction	-0.020529758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.39746	-23.86379	0.53367
y	-7.02387	6.43334	-0.59053
z	-7.57754	5.88987	-1.68767
μ [Debye]			4.74285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99644973	Eh
Final Single Point Energy	-2637.01697949
CPCM Dielectric	-0.01770174	Eh
Nuclear Repulsion	2174.25580898	Eh
Dispersion correction	-0.020529758	Eh

Report data

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