Profenofos_CONF139_octanol

Title:	Profenofos_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395534
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_CONF139_octanol
Br	4.445432	0.504185	1.393602
Cl	0.318022	2.164074	-1.860111
S	-2.831912	-1.610926	0.733345
P	-2.327038	-0.090422	-0.575131
O	-0.880139	-0.429754	-1.229935
O	-1.919453	1.082830	0.409289
O	-3.312858	0.139674	-1.649297
C	-3.846300	-2.684759	-0.351391
C	-3.076619	-3.405074	-1.442435
C	-1.968455	-4.307411	-0.931125
C	0.313385	-0.218428	-0.603180
C	-2.891688	1.860226	1.146075
C	1.002663	0.968106	-0.828930
C	0.867531	-1.188701	0.212862
C	-3.381877	3.036201	0.340879
C	2.238840	1.188832	-0.244080
C	2.101166	-0.981454	0.808471
C	2.773287	0.208422	0.578467
H	-4.657439	-2.083134	-0.758186
H	-4.290721	-3.398782	0.344794
H	-3.809835	-4.000427	-1.994036
H	-2.678914	-2.683390	-2.159465
H	-1.510105	-4.859231	-1.752194
H	-1.177511	-3.739461	-0.439380
H	-2.348394	-5.036964	-0.213272
H	-3.719915	1.221721	1.462972
H	-2.367574	2.188338	2.042187
H	0.339917	-2.119442	0.375641
H	-4.037994	3.642661	0.966524
H	-2.554552	3.666606	0.013851
H	-3.951085	2.723994	-0.534127
H	2.761350	2.117263	-0.432290
H	2.519318	-1.751074	1.442455

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	1.883611
Cl2	C13	1.721164
S3	P4	2.068560
S3	C8	1.832690
P4	O6	1.584843
P4	O5	1.624017
P4	O7	1.476014
O5	C11	1.364544
O6	C12	1.446527
C8	H20	1.091793
C8	C9	1.517116
C8	H19	1.088752
C9	H22	1.092304
C9	H21	1.093762
C9	C10	1.517787
C10	H24	1.090859
C10	H23	1.090296
C10	H25	1.091748
C11	C13	1.390658
C11	C14	1.383630
C12	H27	1.088747
C12	H26	1.092736
C12	C15	1.507164
C13	C16	1.385245
C14	C17	1.385481
C14	H28	1.082198
C15	H29	1.090741
C15	H30	1.090332
C15	H31	1.089544
C16	C18	1.386875
C16	H32	1.081861
C17	H33	1.081250
C17	C18	1.385804

Solvation input


CPCM Dielectric	-0.02211429Eh
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	-4428.06638817	Eh
Nuclear Repulsion	2258.55642291	Eh
Electronic Energy	-6686.62281108	Eh
One Electron Energy	-10629.40753912	Eh
Two Electron Energy	3942.78472804	Eh
Potential Energy	-8847.49406846	Eh
Kinetic Energy	4419.42768029	Eh
Virial Ratio	2.00195471
Dispersion correction	-0.017605091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.19361	68.81319	-0.38042
y	-20.64913	19.75195	-0.89718
z	-11.48009	13.07112	1.59103
μ [Debye]			4.74236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06638817	Eh
Final Single Point Energy	-4428.08399326
CPCM Dielectric	-0.02211429	Eh
Nuclear Repulsion	2258.55642291	Eh
Dispersion correction	-0.017605091	Eh

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