Profenofos_CONF873_water

Title:	Profenofos_CONF873_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395106
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF873_water
Br	4.376370	-0.988191	-0.348298
Cl	0.143010	0.837834	2.666847
S	-2.500908	-0.852977	1.007171
P	-2.367165	0.677550	-0.365625
O	-1.060551	1.540330	0.100247
O	-3.515842	1.677907	0.062797
O	-2.324013	0.261670	-1.786290
C	-2.900883	-2.301094	-0.055843
C	-1.732519	-3.260000	-0.195960
C	-0.511454	-2.679385	-0.887350
C	0.185692	0.984735	-0.023260
C	-3.833621	2.853385	-0.729267
C	0.863377	0.590659	1.124137
C	0.779796	0.821725	-1.263366
C	-5.319034	3.088132	-0.659737
C	2.118213	0.009418	1.037483
C	2.032413	0.241068	-1.366798
C	2.684058	-0.172181	-0.215003
H	-3.250298	-1.946741	-1.023831
H	-3.743148	-2.784990	0.437153
H	-1.457353	-3.647136	0.787765
H	-2.106902	-4.115726	-0.764868
H	-0.759382	-2.276122	-1.870138
H	-0.057345	-1.881202	-0.299496
H	0.248585	-3.448168	-1.027030
H	-3.276964	3.694074	-0.316118
H	-3.515811	2.708373	-1.762621
H	0.266784	1.155100	-2.154924
H	-5.655961	3.235891	0.366168
H	-5.561108	3.988933	-1.223558
H	-5.875566	2.259185	-1.096850
H	2.627462	-0.298030	1.940558
H	2.480166	0.116564	-2.342757

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.883497
Cl2	C13	1.720459
S3	C8	1.840386
S3	P4	2.060332
P4	O6	1.582314
P4	O7	1.480914
P4	O5	1.633605
O5	C11	1.370059
O6	C12	1.452617
C8	C9	1.517962
C8	H20	1.089317
C8	H19	1.088420
C9	H21	1.092385
C9	H22	1.093657
C9	C10	1.518596
C10	H24	1.090359
C10	H25	1.090045
C10	H23	1.090854
C11	C13	1.389630
C11	C14	1.384700
C12	C15	1.505454
C12	H26	1.089641
C12	H27	1.090803
C13	C16	1.385627
C14	C17	1.384525
C14	H28	1.081294
C15	H29	1.089878
C15	H30	1.089925
C15	H31	1.089931
C16	H32	1.081390
C16	C18	1.386319
C17	H33	1.080963
C17	C18	1.386379

Solvation input


CPCM Dielectric	-0.02295609Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
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	-4428.05402110	Eh
Nuclear Repulsion	2283.61218376	Eh
Electronic Energy	-6711.66620486	Eh
One Electron Energy	-10680.00109078	Eh
Two Electron Energy	3968.33488592	Eh
Potential Energy	-8847.49296712	Eh
Kinetic Energy	4419.43894603	Eh
Virial Ratio	2.00194936
Dispersion correction	-0.018499302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.49971	65.86977	-0.62994
y	4.48934	-4.43838	0.05096
z	-9.86801	9.58861	-0.27940
μ [Debye]			1.75639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0540211	Eh
Final Single Point Energy	-4428.0725204
CPCM Dielectric	-0.02295609	Eh
Nuclear Repulsion	2283.61218376	Eh
Dispersion correction	-0.018499302	Eh

Report data

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