Chlorfenvinphos_CONF105_water

Title:	Chlorfenvinphos_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385940
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_CONF105_water
Cl	-0.613508	0.501850	2.674039
Cl	-4.836138	1.494453	-0.468657
Cl	-0.653046	-3.619977	0.430718
P	1.850865	0.829631	-0.558303
O	1.549574	-0.372720	0.494590
O	3.378668	1.095638	-0.252302
O	1.816511	0.153901	-1.984594
O	0.934238	1.981231	-0.458984
C	-0.867059	-0.523985	0.186731
C	0.438671	-1.179962	0.375483
C	3.814432	2.098492	0.697421
C	2.659460	-0.957613	-2.378122
C	-1.430490	0.286182	1.168987
C	-1.559170	-0.689598	-1.008348
C	3.467250	1.747306	2.122616
C	1.830754	-1.948805	-3.150856
C	-2.650666	0.911767	0.981117
C	-2.779055	-0.073105	-1.224132
C	-3.311732	0.721369	-0.222038
C	0.638693	-2.489164	0.453563
H	4.892624	2.148431	0.563212
H	3.395553	3.065019	0.415522
H	3.463170	-0.549806	-2.990253
H	3.110554	-1.433036	-1.505766
H	-1.130861	-1.306628	-1.787482
H	3.922799	2.486566	2.781797
H	2.392600	1.767070	2.306154
H	3.855028	0.768025	2.401588
H	1.368315	-1.491302	-4.024893
H	2.477205	-2.754462	-3.498692
H	1.051403	-2.389662	-2.529357
H	-3.077455	1.531344	1.757553
H	-3.300503	-0.209874	-2.160891
H	1.625398	-2.920600	0.560503

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	1.726023
Cl2	C19	1.726932
Cl3	C20	1.716930
P4	O5	1.626348
P4	O6	1.580689
P4	O7	1.578638
P4	O8	1.475212
O5	C10	1.378380
O6	C11	1.448303
O7	C12	1.449445
C9	C10	1.473385
C9	C14	1.390920
C9	C13	1.392355
C10	C20	1.326693
C11	C15	1.508326
C11	H22	1.090459
C11	H21	1.087660
C12	H23	1.089477
C12	C16	1.505435
C12	H24	1.091109
C13	C17	1.384009
C14	H25	1.082231
C14	C18	1.383743
C15	H26	1.090206
C15	H27	1.090390
C15	H28	1.089582
C16	H30	1.089941
C16	H31	1.089956
C16	H29	1.089541
C17	H32	1.081146
C17	C19	1.385944
C18	H33	1.080801
C18	C19	1.385325
C20	H34	1.082201

Solvation input


CPCM Dielectric	-0.03457026Eh
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	-2488.78949582	Eh
Nuclear Repulsion	2310.89268690	Eh
Electronic Energy	-4799.68218272	Eh
One Electron Energy	-8026.38361160	Eh
Two Electron Energy	3226.70142888	Eh
Potential Energy	-4971.50490544	Eh
Kinetic Energy	2482.71540962	Eh
Virial Ratio	2.00244655
Dispersion correction	-0.021181139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.41538	-27.33606	2.07932
y	0.56166	-2.04765	-1.48600
z	-10.51743	9.94416	-0.57327
μ [Debye]			6.65758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78949582	Eh
Final Single Point Energy	-2488.81067696
CPCM Dielectric	-0.03457026	Eh
Nuclear Repulsion	2310.8926869	Eh
Dispersion correction	-0.021181139	Eh

Report data

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