Chlorfenvinphos_CONF322_water

Title:	Chlorfenvinphos_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385889
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_CONF322_water
Cl	0.454307	-0.617379	2.475924
Cl	-3.633046	2.660301	1.372193
Cl	-1.791266	-3.644686	-0.242716
P	1.773197	-0.128962	-1.491586
O	1.371189	-1.328805	-0.486644
O	1.410366	1.135313	-0.604856
O	3.341799	-0.270078	-1.566003
O	1.144506	-0.174990	-2.826690
C	-0.886682	-0.680835	0.132897
C	0.058166	-1.719088	-0.314086
C	1.396390	2.477067	-1.140573
C	4.233115	-0.644083	-0.489754
C	-0.767533	-0.079502	1.382668
C	-1.887453	-0.232612	-0.721893
C	0.562432	3.335778	-0.227575
C	4.175557	0.270274	0.708529
C	-1.613649	0.939057	1.782380
C	-2.747018	0.786655	-0.349151
C	-2.593077	1.365982	0.899405
C	-0.230161	-2.993614	-0.538436
H	2.424302	2.838384	-1.195636
H	0.981069	2.469504	-2.149417
H	4.028065	-1.677451	-0.207823
H	5.221795	-0.613545	-0.942661
H	-1.988878	-0.682421	-1.700464
H	-0.476261	3.005415	-0.208795
H	0.950530	3.334583	0.791081
H	0.580626	4.362964	-0.591430
H	3.247075	0.173424	1.269694
H	4.990115	-0.003648	1.379680
H	4.315027	1.314186	0.427722
H	-1.506209	1.395451	2.756507
H	-3.515452	1.127319	-1.028674
H	0.505173	-3.703537	-0.893684

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	1.725518
Cl2	C19	1.726362
Cl3	C20	1.717089
P4	O7	1.576694
P4	O8	1.476440
P4	O5	1.615903
P4	O6	1.586294
O5	C10	1.380625
O6	C11	1.444816
O7	C12	1.446595
C9	C13	1.392022
C9	C10	1.473262
C9	C14	1.390364
C10	C20	1.325851
C11	H21	1.090956
C11	H22	1.091016
C11	C15	1.505469
C12	H23	1.090587
C12	H24	1.087909
C12	C16	1.508391
C13	C17	1.383165
C14	H25	1.081765
C14	C18	1.384447
C15	H28	1.089877
C15	H26	1.090126
C15	H27	1.090083
C16	H29	1.089204
C16	H31	1.089980
C16	H30	1.090404
C17	C19	1.386070
C17	H32	1.081093
C18	C19	1.384994
C18	H33	1.080877
C20	H34	1.082085

Solvation input


CPCM Dielectric	-0.03099477Eh
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	-2488.78840196	Eh
Nuclear Repulsion	2337.27524365	Eh
Electronic Energy	-4826.06364561	Eh
One Electron Energy	-8078.52479641	Eh
Two Electron Energy	3252.46115080	Eh
Potential Energy	-4971.51294106	Eh
Kinetic Energy	2482.72453910	Eh
Virial Ratio	2.00244242
Dispersion correction	-0.022385685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.46916	-22.32058	1.14858
y	15.31500	-14.35432	0.96067
z	-5.85640	7.00307	1.14668
μ [Debye]			4.79383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78840196	Eh
Final Single Point Energy	-2488.81078764
CPCM Dielectric	-0.03099477	Eh
Nuclear Repulsion	2337.27524365	Eh
Dispersion correction	-0.022385685	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License