Profenofos_CONF825_octanol

Title:	Profenofos_CONF825_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395397
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_CONF825_octanol
Br	4.797166	-0.542611	-0.089667
Cl	0.402193	2.122419	1.905635
S	-2.072156	-0.594398	1.116427
P	-2.159297	0.455320	-0.670199
O	-0.857204	1.425557	-0.616472
O	-3.210355	1.631283	-0.517215
O	-2.267199	-0.407323	-1.867021
C	-2.277685	-2.323424	0.545216
C	-3.712439	-2.702778	0.232227
C	-3.810558	-4.158548	-0.199677
C	0.406541	0.922500	-0.502890
C	-4.589758	1.494472	-0.928446
C	1.135546	1.208383	0.646153
C	0.990208	0.184134	-1.519136
C	-5.467299	1.012578	0.199136
C	2.444838	0.774888	0.779568
C	2.296108	-0.261434	-1.397123
C	3.012581	0.039384	-0.249587
H	-1.896099	-2.912968	1.381300
H	-1.612090	-2.496753	-0.299110
H	-4.333673	-2.533004	1.114280
H	-4.103292	-2.059847	-0.558468
H	-3.450492	-4.833918	0.578520
H	-4.844320	-4.429086	-0.417174
H	-3.224525	-4.347180	-1.100718
H	-4.885033	2.491459	-1.252180
H	-4.657329	0.833083	-1.793734
H	0.434987	-0.029202	-2.422562
H	-5.392852	1.662868	1.070800
H	-6.504990	1.021774	-0.136520
H	-5.227542	-0.006048	0.503074
H	2.997641	1.011890	1.678661
H	2.736824	-0.832083	-2.202927

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	1.883889
Cl2	C13	1.720338
S3	P4	2.074014
S3	C8	1.832500
P4	O7	1.479249
P4	O5	1.624713
P4	O6	1.584619
O5	C11	1.364924
O6	C12	1.445884
C8	C9	1.516704
C8	H19	1.091882
C8	H20	1.089011
C9	H21	1.092141
C9	C10	1.521655
C9	H22	1.091478
C10	H25	1.091280
C10	H24	1.090486
C10	H23	1.091496
C11	C14	1.385138
C11	C13	1.390495
C12	H27	1.091203
C12	H26	1.089024
C12	C15	1.507893
C13	C16	1.385627
C14	C17	1.385205
C14	H28	1.081647
C15	H31	1.089707
C15	H29	1.090054
C15	H30	1.090666
C16	H32	1.081725
C16	C18	1.386527
C17	C18	1.385880
C17	H33	1.081291

Solvation input


CPCM Dielectric	-0.01947393Eh
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	-4428.06684958	Eh
Nuclear Repulsion	2230.60226687	Eh
Electronic Energy	-6658.66911645	Eh
One Electron Energy	-10573.60890942	Eh
Two Electron Energy	3914.93979297	Eh
Potential Energy	-8847.48540653	Eh
Kinetic Energy	4419.41855695	Eh
Virial Ratio	2.00195688
Dispersion correction	-0.017001762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.45554	83.25250	-1.20304
y	-14.58167	13.76503	-0.81664
z	-4.78548	5.00235	0.21687
μ [Debye]			3.73673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06684958	Eh
Final Single Point Energy	-4428.08385134
CPCM Dielectric	-0.01947393	Eh
Nuclear Repulsion	2230.60226687	Eh
Dispersion correction	-0.017001762	Eh

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