Profenofos_CONF244_octanol

Title:	Profenofos_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395502
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_CONF244_octanol
Br	4.359611	-1.329791	-0.044712
Cl	0.687970	2.512350	-1.484703
S	-2.685418	-0.908552	0.866389
P	-2.287725	0.990859	0.129399
O	-0.887641	1.482443	0.802900
O	-3.198773	1.973044	0.977968
O	-2.347003	1.070970	-1.344882
C	-2.590396	-1.914874	-0.666069
C	-1.181592	-2.270698	-1.100954
C	-0.473471	-3.217739	-0.148496
C	0.295175	0.833142	0.594435
C	-4.474092	2.453329	0.494088
C	1.131737	1.209719	-0.451342
C	0.698800	-0.164136	1.466495
C	-5.564039	1.415851	0.589274
C	2.345500	0.568965	-0.648012
C	1.910913	-0.808787	1.286425
C	2.718185	-0.445190	0.220312
H	-3.141601	-1.394337	-1.446301
H	-3.158719	-2.813602	-0.417379
H	-1.263274	-2.739917	-2.085914
H	-0.594407	-1.361251	-1.249753
H	-0.400928	-2.804269	0.858183
H	-1.002508	-4.170067	-0.076851
H	0.540851	-3.428583	-0.488972
H	-4.698921	3.309193	1.128532
H	-4.362477	2.817758	-0.528370
H	0.065722	-0.433500	2.300773
H	-6.513553	1.885705	0.328641
H	-5.409278	0.585431	-0.099990
H	-5.655652	1.018730	1.600195
H	2.979513	0.871245	-1.470648
H	2.204695	-1.586070	1.978193

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	1.883358
Cl2	C13	1.720933
S3	P4	2.075831
S3	C8	1.835794
P4	O7	1.477645
P4	O6	1.585801
P4	O5	1.629569
O5	C11	1.365322
O6	C12	1.446116
C8	H20	1.092039
C8	H19	1.087910
C8	C9	1.516728
C9	H21	1.094068
C9	H22	1.092713
C9	C10	1.518387
C10	H24	1.091761
C10	H25	1.090517
C10	H23	1.090698
C11	C13	1.391149
C11	C14	1.384906
C12	H26	1.088839
C12	C15	1.507782
C12	H27	1.091186
C13	C16	1.386530
C14	H28	1.081372
C14	C17	1.384636
C15	H31	1.089981
C15	H29	1.090995
C15	H30	1.090245
C16	H32	1.081700
C16	C18	1.386143
C17	C18	1.385817
C17	H33	1.081212

Solvation input


CPCM Dielectric	-0.02081537Eh
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	-4428.06465983	Eh
Nuclear Repulsion	2288.03138462	Eh
Electronic Energy	-6716.09604445	Eh
One Electron Energy	-10688.49790803	Eh
Two Electron Energy	3972.40186358	Eh
Potential Energy	-8847.47893915	Eh
Kinetic Energy	4419.41427933	Eh
Virial Ratio	2.00195736
Dispersion correction	-0.019339847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.04314	66.98869	-1.05445
y	-1.55350	0.45360	-1.09990
z	2.56617	-1.78500	0.78117
μ [Debye]			4.35225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06465983	Eh
Final Single Point Energy	-4428.08399967
CPCM Dielectric	-0.02081537	Eh
Nuclear Repulsion	2288.03138462	Eh
Dispersion correction	-0.019339847	Eh

Report data

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