Chlorfenvinphos_CONF273_water

Title:	Chlorfenvinphos_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385902
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_CONF273_water
Cl	-0.255190	0.125694	2.695433
Cl	-4.308144	2.319832	-0.002675
Cl	-1.069591	-3.131990	2.082651
P	1.762773	-0.116245	-1.228644
O	1.166376	-1.521031	-0.700198
O	1.884308	0.683442	0.131309
O	3.235919	-0.570298	-1.589918
O	1.014650	0.533013	-2.326943
C	-0.941195	-0.663957	0.191737
C	0.146647	-1.657369	0.218952
C	2.179673	2.102062	0.129548
C	3.769955	-0.494254	-2.932893
C	-1.217628	0.177362	1.267225
C	-1.723514	-0.543888	-0.955147
C	0.920156	2.930215	0.147780
C	4.279373	0.887664	-3.255072
C	-2.251335	1.098705	1.216289
C	-2.761419	0.366164	-1.029944
C	-3.015386	1.177614	0.064661
C	0.194565	-2.735072	0.992024
H	2.771074	2.270596	1.027499
H	2.808121	2.357894	-0.726879
H	4.580773	-1.220093	-2.948780
H	3.018811	-0.819757	-3.653122
H	-1.526757	-1.189440	-1.800902
H	1.195662	3.985300	0.154085
H	0.301602	2.752358	-0.731385
H	0.326655	2.737405	1.040790
H	4.753744	0.870165	-4.236710
H	3.474695	1.622076	-3.288733
H	5.024109	1.216968	-2.530486
H	-2.448532	1.747034	2.058555
H	-3.361925	0.435315	-1.925849
H	1.016683	-3.437863	0.964220

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	1.723002
Cl2	C19	1.726389
Cl3	C20	1.716130
P4	O8	1.479015
P4	O5	1.615044
P4	O6	1.582322
P4	O7	1.583301
O5	C10	1.379591
O6	C11	1.449043
O7	C12	1.447259
C9	C10	1.473434
C9	C14	1.393479
C9	C13	1.393164
C10	C20	1.327170
C11	H22	1.092641
C11	H21	1.088336
C11	C15	1.507499
C12	H23	1.088357
C12	H24	1.090367
C12	C16	1.507648
C13	C17	1.385647
C14	C18	1.382402
C14	H25	1.082013
C15	H28	1.089443
C15	H27	1.089575
C15	H26	1.090480
C16	H29	1.090389
C16	H31	1.089999
C16	H30	1.089954
C17	H32	1.081032
C17	C19	1.384286
C18	C19	1.386041
C18	H33	1.080757
C20	H34	1.081927

Solvation input


CPCM Dielectric	-0.02837318Eh
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	-2488.78644474	Eh
Nuclear Repulsion	2320.83423020	Eh
Electronic Energy	-4809.62067494	Eh
One Electron Energy	-8046.34391927	Eh
Two Electron Energy	3236.72324433	Eh
Potential Energy	-4971.49969448	Eh
Kinetic Energy	2482.71324974	Eh
Virial Ratio	2.00244619
Dispersion correction	-0.021232828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.93046	-25.46393	1.46653
y	13.44100	-12.94531	0.49569
z	-20.84311	20.31286	-0.53026
μ [Debye]			4.15923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78644474	Eh
Final Single Point Energy	-2488.80767757
CPCM Dielectric	-0.02837318	Eh
Nuclear Repulsion	2320.8342302	Eh
Dispersion correction	-0.021232828	Eh

Report data

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