Chlorfenvinphos_CONF169_water

Title:	Chlorfenvinphos_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385925
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF169_water
Cl	-0.641005	1.411455	2.259481
Cl	-4.004120	1.279029	-1.910756
Cl	-1.241128	-3.193475	2.250055
P	2.286295	-0.001153	-0.033847
O	1.577139	-0.650934	1.262928
O	1.914713	-1.067353	-1.139656
O	1.436036	1.278513	-0.427622
O	3.711367	0.246013	0.259192
C	-0.754250	-0.654690	0.526987
C	0.348267	-1.274825	1.282223
C	2.392483	-0.974383	-2.504095
C	1.839880	2.617499	-0.056126
C	-1.263384	0.593088	0.873662
C	-1.288595	-1.299584	-0.583132
C	1.460610	-0.170943	-3.376004
C	2.647051	3.256514	-1.157384
C	-2.266131	1.199145	0.137246
C	-2.292903	-0.719087	-1.337144
C	-2.764811	0.530667	-0.969919
C	0.250854	-2.374581	2.018234
H	3.403104	-0.561967	-2.514958
H	2.452861	-2.004964	-2.847892
H	0.912127	3.160747	0.114828
H	2.391982	2.603621	0.884444
H	-0.903245	-2.269080	-0.868815
H	1.464972	0.888583	-3.125012
H	1.787652	-0.265140	-4.411803
H	0.437390	-0.542440	-3.314123
H	3.581444	2.724216	-1.335323
H	2.084715	3.297975	-2.090367
H	2.894253	4.279376	-0.871694
H	-2.649281	2.169344	0.421084
H	-2.691885	-1.232573	-2.200386
H	1.097166	-2.803588	2.538642

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.725565
Cl2	C19	1.726588
Cl3	C20	1.717655
P4	O7	1.586047
P4	O8	1.475735
P4	O6	1.580402
P4	O5	1.614541
O5	C10	1.378310
O6	C11	1.448655
O7	C12	1.447060
C9	C13	1.391528
C9	C10	1.473259
C9	C14	1.390603
C10	C20	1.326900
C11	H22	1.088090
C11	C15	1.508021
C11	H21	1.091586
C12	C16	1.507526
C12	H24	1.090725
C12	H23	1.088609
C13	C17	1.383877
C14	H25	1.081680
C14	C18	1.383526
C15	H27	1.090279
C15	H26	1.088858
C15	H28	1.090330
C16	H31	1.090401
C16	H30	1.090137
C16	H29	1.089997
C17	H32	1.081043
C17	C19	1.386131
C18	H33	1.080760
C18	C19	1.385437
C20	H34	1.082181

Solvation input


CPCM Dielectric	-0.03082609Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78743538	Eh
Nuclear Repulsion	2341.81679611	Eh
Electronic Energy	-4830.60423148	Eh
One Electron Energy	-8087.37759800	Eh
Two Electron Energy	3256.77336652	Eh
Potential Energy	-4971.51113592	Eh
Kinetic Energy	2482.72370054	Eh
Virial Ratio	2.00244237
Dispersion correction	-0.022006104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.32542	-22.05971	-0.73430
y	9.59553	-9.24036	0.35517
z	-22.06894	20.16874	-1.90019
μ [Debye]			5.25610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78743538	Eh
Final Single Point Energy	-2488.80944148
CPCM Dielectric	-0.03082609	Eh
Nuclear Repulsion	2341.81679611	Eh
Dispersion correction	-0.022006104	Eh

Report data

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