Profenofos_CONF10_water

Title:	Profenofos_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395355
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_CONF10_water
Br	4.339551	-0.464528	1.247388
Cl	0.789675	0.122489	-2.918450
S	-2.569303	-1.011731	0.671492
P	-2.562476	0.787453	-0.341955
O	-1.065918	1.027291	-0.920696
O	-2.625231	1.884511	0.802171
O	-3.530093	0.904028	-1.453269
C	-3.034507	-2.161501	-0.683912
C	-1.979561	-2.353561	-1.757084
C	-0.666702	-2.922272	-1.249193
C	0.128514	0.684017	-0.366396
C	-3.865928	2.477136	1.258600
C	1.124431	0.246026	-1.234424
C	0.404588	0.778193	0.988860
C	-4.642610	1.566331	2.174026
C	2.381613	-0.092398	-0.763910
C	1.654903	0.430895	1.475414
C	2.633780	-0.000999	0.595903
H	-3.980747	-1.822109	-1.101953
H	-3.229861	-3.098377	-0.158569
H	-2.412902	-3.037193	-2.492096
H	-1.810233	-1.415991	-2.289718
H	-0.203010	-2.279358	-0.500022
H	-0.814450	-3.904216	-0.796686
H	0.044744	-3.038026	-2.066536
H	-3.558155	3.380487	1.780456
H	-4.461381	2.775475	0.395305
H	-0.340740	1.137122	1.685293
H	-4.040445	1.237702	3.020747
H	-5.497075	2.118451	2.565915
H	-5.027968	0.688165	1.657127
H	3.139558	-0.425122	-1.459794
H	1.844256	0.511550	2.536691

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	1.883865
Cl2	C13	1.721414
S3	P4	2.064990
S3	C8	1.837255
P4	O7	1.478138
P4	O6	1.586348
P4	O5	1.622390
O5	C11	1.360791
O6	C12	1.448745
C8	H19	1.088722
C8	C9	1.517068
C8	H20	1.091735
C9	H22	1.091517
C9	H21	1.093334
C9	C10	1.518217
C10	H25	1.089772
C10	H24	1.091241
C10	H23	1.090691
C11	C14	1.386292
C11	C13	1.391819
C12	H26	1.087704
C12	H27	1.090343
C12	C15	1.506919
C13	C16	1.384349
C14	C17	1.385871
C14	H28	1.081371
C15	H29	1.089741
C15	H30	1.090194
C15	H31	1.089431
C16	C18	1.386013
C16	H32	1.081407
C17	H33	1.081050
C17	C18	1.385017

Solvation input


CPCM Dielectric	-0.02639316Eh
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	-4428.05457540	Eh
Nuclear Repulsion	2281.90789230	Eh
Electronic Energy	-6709.96246770	Eh
One Electron Energy	-10675.90602286	Eh
Two Electron Energy	3965.94355516	Eh
Potential Energy	-8847.47530627	Eh
Kinetic Energy	4419.42073087	Eh
Virial Ratio	2.00195361
Dispersion correction	-0.019417611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.54334	67.06381	-0.47953
y	-3.17528	2.62482	-0.55046
z	-4.72905	6.55832	1.82927
μ [Debye]			5.00622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0545754	Eh
Final Single Point Energy	-4428.07399301
CPCM Dielectric	-0.02639316	Eh
Nuclear Repulsion	2281.9078923	Eh
Dispersion correction	-0.019417611	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License