Profenofos_CONF588_water

Title:	Profenofos_CONF588_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395210
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_CONF588_water
Br	4.610778	-0.498290	-0.082105
Cl	0.213236	2.699183	-0.957807
S	-2.684425	-1.543384	1.090460
P	-2.347671	0.228219	0.087768
O	-1.142404	0.923241	0.941922
O	-3.567795	1.137903	0.519605
O	-2.064408	0.101872	-1.359632
C	-3.110606	-2.656718	-0.304196
C	-1.896121	-3.284719	-0.960058
C	-2.311467	-4.162428	-2.131164
C	0.161482	0.577946	0.702544
C	-3.865957	2.405547	-0.123012
C	0.922022	1.340091	-0.175868
C	0.740634	-0.493781	1.360275
C	-3.385545	3.561984	0.714165
C	2.252389	1.031092	-0.408461
C	2.068427	-0.818357	1.135878
C	2.809618	-0.056639	0.246095
H	-3.728791	-2.113233	-1.017834
H	-3.746235	-3.418223	0.150319
H	-1.214308	-2.506101	-1.304996
H	-1.351304	-3.876023	-0.221461
H	-1.442077	-4.626954	-2.596253
H	-2.983240	-4.961316	-1.813789
H	-2.825474	-3.580502	-2.897667
H	-3.431733	2.431500	-1.123294
H	-4.949041	2.421501	-0.230399
H	0.156867	-1.075144	2.060741
H	-3.811792	3.534683	1.716485
H	-2.299439	3.585911	0.793708
H	-3.705228	4.490796	0.241321
H	2.829785	1.635513	-1.094391
H	2.502483	-1.659574	1.657992

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	1.883334
Cl2	C13	1.720737
S3	C8	1.834723
S3	P4	2.063340
P4	O7	1.480260
P4	O6	1.581996
P4	O5	1.632576
O5	C11	1.369908
O6	C12	1.452163
C8	H20	1.091099
C8	H19	1.089407
C8	C9	1.516415
C9	H22	1.091784
C9	H21	1.090916
C9	C10	1.521307
C10	H25	1.091040
C10	H24	1.090976
C10	H23	1.089923
C11	C14	1.384423
C11	C13	1.389566
C12	H26	1.090774
C12	H27	1.088512
C12	C15	1.506323
C13	C16	1.385444
C14	C17	1.385185
C14	H28	1.081397
C15	H31	1.090170
C15	H30	1.089278
C15	H29	1.089531
C16	H32	1.081301
C16	C18	1.386401
C17	H33	1.081043
C17	C18	1.386107

Solvation input


CPCM Dielectric	-0.02430176Eh
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	-4428.05431158	Eh
Nuclear Repulsion	2242.68253508	Eh
Electronic Energy	-6670.73684666	Eh
One Electron Energy	-10598.18410158	Eh
Two Electron Energy	3927.44725492	Eh
Potential Energy	-8847.48742251	Eh
Kinetic Energy	4419.43311094	Eh
Virial Ratio	2.00195075
Dispersion correction	-0.017013850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.24335	68.42306	-0.82030
y	-8.29199	7.78780	-0.50418
z	-3.34594	4.04558	0.69964
μ [Debye]			3.02525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05431158	Eh
Final Single Point Energy	-4428.07132543
CPCM Dielectric	-0.02430176	Eh
Nuclear Repulsion	2242.68253508	Eh
Dispersion correction	-0.017013850	Eh

Report data

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