Profenofos_CONF245_octanol

Title:	Profenofos_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395501
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_CONF245_octanol
Br	4.332060	-1.249697	-0.471423
Cl	0.277160	0.990888	2.514271
S	-2.702241	-0.449311	0.882776
P	-2.291831	1.025949	-0.512613
O	-0.881645	1.714239	-0.070241
O	-3.193252	2.263739	-0.107948
O	-2.339012	0.550312	-1.911425
C	-2.573892	-1.968461	-0.138646
C	-1.156317	-2.454802	-0.373179
C	-0.417824	-2.836383	0.898288
C	0.291685	1.027178	-0.179851
C	-4.432619	2.557875	-0.789103
C	0.952547	0.624592	0.974916
C	0.857251	0.769902	-1.418591
C	-5.551601	1.629009	-0.387417
C	2.159954	-0.052016	0.898211
C	2.062486	0.095114	-1.511384
C	2.698140	-0.318837	-0.350988
H	-3.108171	-1.802084	-1.072389
H	-3.146043	-2.703799	0.430866
H	-1.230756	-3.327861	-1.027794
H	-0.591845	-1.706726	-0.933987
H	-0.933505	-3.640598	1.427668
H	0.590896	-3.184356	0.673141
H	-0.328419	-1.993731	1.585384
H	-4.661048	3.584607	-0.508794
H	-4.270258	2.537410	-1.868479
H	0.361742	1.110962	-2.317678
H	-6.475487	1.974214	-0.853413
H	-5.380190	0.604322	-0.720387
H	-5.701902	1.624829	0.692674
H	2.656732	-0.361850	1.807766
H	2.488548	-0.098057	-2.486313

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	1.884330
Cl2	C13	1.720446
S3	P4	2.071700
S3	C8	1.835100
P4	O6	1.583805
P4	O7	1.478219
P4	O5	1.630356
O5	C11	1.364101
O6	C12	1.444479
C8	C9	1.516922
C8	H20	1.091981
C8	H19	1.088582
C9	H21	1.093752
C9	H22	1.092132
C9	C10	1.519080
C10	H23	1.092214
C10	H24	1.090547
C10	H25	1.090943
C11	C13	1.390072
C11	C14	1.385833
C12	H26	1.088546
C12	H27	1.091711
C12	C15	1.508729
C13	C16	1.386187
C14	C17	1.384392
C14	H28	1.081762
C15	H31	1.090507
C15	H29	1.090818
C15	H30	1.090979
C16	H32	1.081700
C16	C18	1.386123
C17	C18	1.386337
C17	H33	1.081356

Solvation input


CPCM Dielectric	-0.01883657Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06605483	Eh
Nuclear Repulsion	2302.30657899	Eh
Electronic Energy	-6730.37263382	Eh
One Electron Energy	-10716.99752839	Eh
Two Electron Energy	3986.62489458	Eh
Potential Energy	-8847.49216593	Eh
Kinetic Energy	4419.42611110	Eh
Virial Ratio	2.00195499
Dispersion correction	-0.019875780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.48586	65.54523	-0.94063
y	2.46563	-2.94782	-0.48219
z	-3.42522	3.20306	-0.22216
μ [Debye]			2.74544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06605483	Eh
Final Single Point Energy	-4428.08593061
CPCM Dielectric	-0.01883657	Eh
Nuclear Repulsion	2302.30657899	Eh
Dispersion correction	-0.019875780	Eh

Report data

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