Chlorfenvinphos_CONF390_water

Title:	Chlorfenvinphos_CONF390_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385879
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_CONF390_water
Cl	-0.610143	-0.971711	2.343749
Cl	-4.138265	2.538928	0.420985
Cl	-1.132879	-3.509432	0.166287
P	2.229340	0.419629	-0.635568
O	1.389706	-0.846196	-1.215352
O	1.376046	1.709969	-0.970042
O	2.029086	0.384166	0.929775
O	3.598545	0.353259	-1.183924
C	-0.831061	-0.431743	-0.312298
C	0.266981	-1.369225	-0.605896
C	1.371844	2.270357	-2.305932
C	3.000232	-0.211018	1.823555
C	-1.294425	-0.176455	0.976337
C	-1.413322	0.267408	-1.368437
C	2.369815	3.394519	-2.415371
C	3.135529	-1.703776	1.655913
C	-2.315680	0.732336	1.209006
C	-2.430141	1.179930	-1.162254
C	-2.871392	1.401478	0.133312
C	0.247611	-2.684357	-0.430886
H	1.566898	1.495782	-3.050123
H	0.356156	2.628626	-2.465234
H	3.959729	0.288889	1.685133
H	2.635419	0.033953	2.818383
H	-1.062730	0.089608	-2.376979
H	3.392236	3.043450	-2.278197
H	2.299511	3.838025	-3.408806
H	2.167408	4.178011	-1.685280
H	2.185514	-2.215886	1.801461
H	3.539975	-1.978083	0.680934
H	3.832179	-2.071246	2.410154
H	-2.663323	0.917120	2.215720
H	-2.869116	1.706042	-1.998045
H	1.088812	-3.316629	-0.682764

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	1.723511
Cl2	C19	1.726707
Cl3	C20	1.715552
P4	O6	1.582707
P4	O8	1.476422
P4	O7	1.578499
P4	O5	1.625868
O5	C10	1.380401
O6	C11	1.448673
O7	C12	1.447830
C9	C14	1.394012
C9	C13	1.393003
C9	C10	1.473353
C10	C20	1.326867
C11	H22	1.088741
C11	H21	1.091711
C11	C15	1.507204
C12	H24	1.087558
C12	C16	1.508223
C12	H23	1.090735
C13	C17	1.386722
C14	C18	1.381712
C14	H25	1.082444
C15	H26	1.089684
C15	H27	1.090208
C15	H28	1.089890
C16	H29	1.089022
C16	H30	1.090598
C16	H31	1.090520
C17	C19	1.383360
C17	H32	1.080960
C18	C19	1.386462
C18	H33	1.080759
C20	H34	1.082049

Solvation input


CPCM Dielectric	-0.03111965Eh
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	-2488.78686387	Eh
Nuclear Repulsion	2342.22915929	Eh
Electronic Energy	-4831.01602316	Eh
One Electron Energy	-8088.28096286	Eh
Two Electron Energy	3257.26493970	Eh
Potential Energy	-4971.50989988	Eh
Kinetic Energy	2482.72303601	Eh
Virial Ratio	2.00244241
Dispersion correction	-0.021885582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.04817	-25.55251	-0.50434
y	10.11702	-9.73686	0.38016
z	-9.46274	9.21090	-0.25184
μ [Debye]			1.72823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78686387	Eh
Final Single Point Energy	-2488.80874945
CPCM Dielectric	-0.03111965	Eh
Nuclear Repulsion	2342.22915929	Eh
Dispersion correction	-0.021885582	Eh

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