Profenofos_CONF736_octanol

Title:	Profenofos_CONF736_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395450
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_CONF736_octanol
Br	4.671791	-0.435492	-0.670667
Cl	0.337516	-0.176319	2.728078
S	-3.172603	-0.773717	0.816618
P	-2.305404	0.769286	-0.259720
O	-0.973286	1.227828	0.551130
O	-3.142171	2.056347	0.141246
O	-2.089162	0.466031	-1.691020
C	-3.246477	-2.148989	-0.400422
C	-2.191712	-3.216310	-0.172769
C	-0.760293	-2.723284	-0.273620
C	0.290311	0.833137	0.231760
C	-4.540015	2.215086	-0.176305
C	1.042565	0.171578	1.196200
C	0.863550	1.131411	-0.994400
C	-4.761143	2.603016	-1.617302
C	2.350493	-0.207646	0.939664
C	2.167866	0.755143	-1.266890
C	2.898489	0.082247	-0.300294
H	-3.184880	-1.727642	-1.402010
H	-4.247335	-2.565017	-0.284210
H	-2.353884	-3.694062	0.796252
H	-2.371884	-3.988514	-0.926587
H	-0.514653	-2.056163	0.551828
H	-0.059972	-3.558077	-0.229450
H	-0.579544	-2.188519	-1.207576
H	-5.082264	1.300064	0.075165
H	-4.887397	2.999067	0.494653
H	0.301678	1.678061	-1.738416
H	-5.815104	2.846137	-1.757474
H	-4.178577	3.483988	-1.887649
H	-4.514498	1.795499	-2.305783
H	2.916386	-0.723170	1.703970
H	2.595901	0.996788	-2.230032

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	1.884099
Cl2	C13	1.721853
S3	P4	2.071568
S3	C8	1.837938
P4	O7	1.478967
P4	O6	1.586656
P4	O5	1.625508
O5	C11	1.361784
O6	C12	1.442222
C8	H19	1.088350
C8	H20	1.090092
C8	C9	1.517738
C9	H21	1.092496
C9	H22	1.094076
C9	C10	1.517302
C10	H23	1.089382
C10	H24	1.090541
C10	H25	1.091292
C11	C14	1.386015
C11	C13	1.390572
C12	H26	1.092948
C12	C15	1.508595
C12	H27	1.088800
C13	C16	1.385748
C14	C17	1.384582
C14	H28	1.080780
C15	H31	1.089460
C15	H29	1.090683
C15	H30	1.090221
C16	C18	1.386302
C16	H32	1.081741
C17	C18	1.385968
C17	H33	1.081318

Solvation input


CPCM Dielectric	-0.01854069Eh
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	-4428.06435216	Eh
Nuclear Repulsion	2260.78664511	Eh
Electronic Energy	-6688.85099727	Eh
One Electron Energy	-10634.20281715	Eh
Two Electron Energy	3945.35181988	Eh
Potential Energy	-8847.48292133	Eh
Kinetic Energy	4419.41856918	Eh
Virial Ratio	2.00195632
Dispersion correction	-0.018341339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.83798	70.38701	-1.45098
y	-1.44136	1.09691	-0.34445
z	-6.95408	6.71999	-0.23409
μ [Debye]			3.83701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06435216	Eh
Final Single Point Energy	-4428.08269349
CPCM Dielectric	-0.01854069	Eh
Nuclear Repulsion	2260.78664511	Eh
Dispersion correction	-0.018341339	Eh

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