Chlorfenvinphos_CONF584_water

Title:	Chlorfenvinphos_CONF584_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385850
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_CONF584_water
Cl	-0.970578	0.733451	2.768871
Cl	-5.237512	1.601128	-0.351072
Cl	-1.013005	-3.509169	0.696583
P	1.815891	0.357823	-0.713491
O	1.115749	-0.195929	0.633993
O	2.745977	1.498848	-0.143867
O	2.712894	-0.893840	-1.102311
O	0.899295	0.856163	-1.756868
C	-1.273411	-0.417554	0.342825
C	0.037185	-1.057519	0.547384
C	3.754090	1.292158	0.873441
C	3.343716	-1.019476	-2.396447
C	-1.813225	0.448779	1.289379
C	-1.993618	-0.647672	-0.824896
C	4.835261	2.322118	0.682969
C	4.495190	-0.060295	-2.576902
C	-3.030911	1.076993	1.088693
C	-3.214569	-0.037261	-1.049208
C	-3.718263	0.823568	-0.086973
C	0.259545	-2.358309	0.679379
H	3.276299	1.397123	1.848122
H	4.165505	0.284237	0.802066
H	3.691874	-2.049813	-2.432999
H	2.594943	-0.891836	-3.179638
H	-1.587341	-1.312288	-1.575631
H	5.579745	2.205032	1.470174
H	5.339104	2.200903	-0.275901
H	4.439817	3.335838	0.746472
H	5.003126	-0.296861	-3.512177
H	4.166938	0.977305	-2.638590
H	5.223722	-0.152795	-1.771112
H	-3.435134	1.745390	1.836189
H	-3.757866	-0.224511	-1.964629
H	1.250730	-2.770943	0.814868

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	1.726264
Cl2	C19	1.726982
Cl3	C20	1.715855
P4	O7	1.588224
P4	O6	1.578439
P4	O5	1.616339
P4	O8	1.475509
O5	C10	1.383163
O6	C11	1.447041
O7	C12	1.445167
C9	C10	1.472773
C9	C14	1.391124
C9	C13	1.392084
C10	C20	1.326243
C11	H21	1.090553
C11	C15	1.505333
C11	H22	1.090991
C12	C16	1.509465
C12	H24	1.091028
C12	H23	1.088184
C13	C17	1.384806
C14	H25	1.081840
C14	C18	1.383343
C15	H28	1.089971
C15	H27	1.089946
C15	H26	1.089797
C16	H30	1.090031
C16	H29	1.090276
C16	H31	1.090235
C17	H32	1.081157
C17	C19	1.385232
C18	C19	1.385868
C18	H33	1.080847
C20	H34	1.082161

Solvation input


CPCM Dielectric	-0.03272523Eh
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	-2488.79001102	Eh
Nuclear Repulsion	2245.82926414	Eh
Electronic Energy	-4734.61927516	Eh
One Electron Energy	-7896.26868181	Eh
Two Electron Energy	3161.64940665	Eh
Potential Energy	-4971.50648001	Eh
Kinetic Energy	2482.71646899	Eh
Virial Ratio	2.00244633
Dispersion correction	-0.018912291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.45576	-39.89289	2.56287
y	5.48064	-6.50933	-1.02869
z	-13.33916	13.38494	0.04578
μ [Debye]			7.02043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.79001102	Eh
Final Single Point Energy	-2488.80892331
CPCM Dielectric	-0.03272523	Eh
Nuclear Repulsion	2245.82926414	Eh
Dispersion correction	-0.018912291	Eh

Report data

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