Profenofos_CONF852_octanol

Title:	Profenofos_CONF852_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395385
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_CONF852_octanol
Br	4.814404	-0.178340	-0.385299
Cl	0.282099	1.408298	2.323532
S	-1.921415	-1.227584	1.094088
P	-2.225931	0.087794	-0.464793
O	-1.039202	1.183124	-0.243644
O	-3.484095	0.946461	-0.029957
O	-2.261256	-0.512821	-1.816371
C	-2.652247	-2.750028	0.384098
C	-4.166386	-2.727651	0.291372
C	-4.696106	-4.051003	-0.240274
C	0.281106	0.842049	-0.306514
C	-4.101641	1.914504	-0.913769
C	1.040508	0.927736	0.854963
C	0.882730	0.451837	-1.491421
C	-5.580285	1.935508	-0.633844
C	2.394138	0.634090	0.840689
C	2.234168	0.148406	-1.519970
C	2.977270	0.239233	-0.353429
H	-2.319687	-3.532780	1.068743
H	-2.183394	-2.945678	-0.579518
H	-4.587944	-2.522344	1.277385
H	-4.492369	-1.917538	-0.364779
H	-4.406201	-4.885601	0.400318
H	-5.785138	-4.039250	-0.292968
H	-4.320280	-4.255648	-1.244051
H	-3.646429	2.885521	-0.716684
H	-3.908836	1.651978	-1.955168
H	0.301560	0.397885	-2.401917
H	-5.788238	2.187477	0.406286
H	-6.051901	2.692148	-1.260472
H	-6.043051	0.975211	-0.860681
H	2.967074	0.708514	1.755034
H	2.687934	-0.154902	-2.453256

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	1.884262
Cl2	C13	1.721284
S3	P4	2.062295
S3	C8	1.831949
P4	O7	1.479442
P4	O5	1.630025
P4	O6	1.584098
O5	C11	1.365100
O6	C12	1.448998
C8	H19	1.091804
C8	C9	1.517141
C8	H20	1.089338
C9	H21	1.091826
C9	H22	1.092283
C9	C10	1.521352
C10	H24	1.090369
C10	H25	1.091189
C10	H23	1.091310
C11	C14	1.384999
C11	C13	1.390346
C12	H27	1.091149
C12	C15	1.505054
C12	H26	1.090383
C13	C16	1.385188
C14	H28	1.081514
C14	C17	1.385377
C15	H31	1.089852
C15	H29	1.090231
C15	H30	1.089765
C16	H32	1.081583
C16	C18	1.386316
C17	H33	1.081167
C17	C18	1.386098

Solvation input


CPCM Dielectric	-0.01971968Eh
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	-4428.06845107	Eh
Nuclear Repulsion	2214.63165453	Eh
Electronic Energy	-6642.70010560	Eh
One Electron Energy	-10541.84836111	Eh
Two Electron Energy	3899.14825551	Eh
Potential Energy	-8847.49358525	Eh
Kinetic Energy	4419.42513417	Eh
Virial Ratio	2.00195576
Dispersion correction	-0.015932718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.57151	86.53377	-1.03775
y	-12.10160	12.02144	-0.08016
z	-5.92566	5.79015	-0.13551
μ [Debye]			2.66793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06845107	Eh
Final Single Point Energy	-4428.08438379
CPCM Dielectric	-0.01971968	Eh
Nuclear Repulsion	2214.63165453	Eh
Dispersion correction	-0.015932718	Eh

Report data

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