Profenofos_CONF346_water

Title:	Profenofos_CONF346_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395294
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_CONF346_water
Br	4.540720	-1.015454	-0.435181
Cl	0.442958	0.963349	2.654395
S	-2.594174	-1.013071	-1.058520
P	-2.319392	1.004789	-0.746221
O	-1.006264	1.215546	0.188199
O	-3.352009	1.540096	0.327477
O	-2.265710	1.686948	-2.058989
C	-3.105719	-1.688906	0.567591
C	-2.007278	-1.815546	1.605081
C	-0.807952	-2.632666	1.156320
C	0.232980	0.696499	-0.022548
C	-4.590378	2.188919	-0.052536
C	1.039051	0.523502	1.099826
C	0.731101	0.360162	-1.272409
C	-5.577621	1.244567	-0.690939
C	2.320574	0.014036	0.985324
C	2.010924	-0.156872	-1.400011
C	2.794677	-0.328119	-0.271072
H	-3.497504	-2.672372	0.300598
H	-3.945367	-1.101125	0.935662
H	-1.694864	-0.825994	1.939734
H	-2.467026	-2.292571	2.475030
H	-1.105398	-3.640076	0.859379
H	-0.294772	-2.176605	0.308872
H	-0.083437	-2.726023	1.965265
H	-4.981939	2.585075	0.881643
H	-4.365609	3.031601	-0.706882
H	0.142218	0.514916	-2.166295
H	-6.511689	1.782208	-0.855342
H	-5.236736	0.879880	-1.659948
H	-5.792285	0.390749	-0.048443
H	2.926254	-0.108520	1.872775
H	2.378186	-0.409692	-2.384925

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	1.883621
Cl2	C13	1.722056
S3	P4	2.060290
S3	C8	1.833758
P4	O7	1.480399
P4	O6	1.582934
P4	O5	1.625381
O5	C11	1.359982
O6	C12	1.448772
C8	H20	1.089023
C8	C9	1.516244
C8	H19	1.091781
C9	H21	1.090325
C9	H22	1.093495
C9	C10	1.519031
C10	H24	1.090648
C10	H25	1.089968
C10	H23	1.091569
C11	C14	1.386867
C11	C13	1.392624
C12	C15	1.507981
C12	H26	1.087635
C12	H27	1.090322
C13	C16	1.383824
C14	H28	1.081556
C14	C17	1.386201
C15	H29	1.090215
C15	H30	1.090036
C15	H31	1.089902
C16	H32	1.081405
C16	C18	1.385776
C17	C18	1.384954
C17	H33	1.081136

Solvation input


CPCM Dielectric	-0.02660053Eh
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	-4428.05511951	Eh
Nuclear Repulsion	2280.54377401	Eh
Electronic Energy	-6708.59889352	Eh
One Electron Energy	-10673.07251141	Eh
Two Electron Energy	3964.47361789	Eh
Potential Energy	-8847.47140459	Eh
Kinetic Energy	4419.41628508	Eh
Virial Ratio	2.00195475
Dispersion correction	-0.019940033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.09482	71.53273	-1.56209
y	1.00487	-2.11709	-1.11222
z	4.62731	-3.41911	1.20821
μ [Debye]			5.76092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05511951	Eh
Final Single Point Energy	-4428.07505954
CPCM Dielectric	-0.02660053	Eh
Nuclear Repulsion	2280.54377401	Eh
Dispersion correction	-0.019940033	Eh

Report data

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