Chlorfenvinphos_CONF497_water

Title:	Chlorfenvinphos_CONF497_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385866
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_CONF497_water
Cl	0.059912	0.050046	2.636247
Cl	-4.299902	2.413577	0.610869
Cl	-1.405520	-3.628022	0.219899
P	1.759137	0.132016	-1.263363
O	1.445063	-0.936641	-0.075298
O	1.435501	1.562592	-0.682440
O	3.335989	0.088820	-1.293307
O	1.008043	-0.162640	-2.499443
C	-0.939269	-0.551845	0.199939
C	0.184162	-1.490272	0.029521
C	2.147120	2.159284	0.429741
C	4.060637	-0.933905	-2.021936
C	-1.068255	0.232815	1.342151
C	-1.885806	-0.404756	-0.809414
C	1.302778	3.270075	0.993316
C	4.638519	-0.350340	-3.282945
C	-2.096318	1.148983	1.483636
C	-2.926927	0.498612	-0.692784
C	-3.014479	1.272380	0.453093
C	0.088034	-2.811900	-0.013299
H	2.354623	1.406544	1.191304
H	3.098674	2.543271	0.061555
H	4.841399	-1.281195	-1.348930
H	3.411819	-1.782190	-2.242445
H	-1.802577	-1.004240	-1.705743
H	0.348794	2.905215	1.373191
H	1.838971	3.730548	1.822694
H	1.109377	4.043552	0.250597
H	3.856171	-0.020486	-3.965127
H	5.293631	0.492360	-3.067319
H	5.230121	-1.110621	-3.792556
H	-2.180279	1.748733	2.379034
H	-3.651434	0.599939	-1.488347
H	0.943305	-3.454659	-0.176123

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	1.726514
Cl2	C19	1.726133
Cl3	C20	1.717888
P4	O6	1.577580
P4	O7	1.577728
P4	O5	1.628548
P4	O8	1.476096
O5	C10	1.381074
O6	C11	1.448927
O7	C12	1.449821
C9	C10	1.473698
C9	C14	1.391532
C9	C13	1.391753
C10	C20	1.325811
C11	H21	1.090712
C11	C15	1.504788
C11	H22	1.090166
C12	H23	1.087721
C12	C16	1.504872
C12	H24	1.090494
C13	C17	1.384303
C14	H25	1.081533
C14	C18	1.383333
C15	H28	1.089634
C15	H27	1.089682
C15	H26	1.089731
C16	H31	1.089827
C16	H29	1.089148
C16	H30	1.088949
C17	H32	1.080966
C17	C19	1.385736
C18	C19	1.385430
C18	H33	1.080786
C20	H34	1.082192

Solvation input


CPCM Dielectric	-0.03052100Eh
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	-2488.79038969	Eh
Nuclear Repulsion	2301.23355635	Eh
Electronic Energy	-4790.02394605	Eh
One Electron Energy	-8006.85263007	Eh
Two Electron Energy	3216.82868403	Eh
Potential Energy	-4971.52082415	Eh
Kinetic Energy	2482.73043445	Eh
Virial Ratio	2.00244084
Dispersion correction	-0.020687063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.26238	-27.43948	1.82290
y	9.60924	-9.50982	0.09942
z	-13.12041	13.79141	0.67100
μ [Debye]			4.94384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.79038969	Eh
Final Single Point Energy	-2488.81107676
CPCM Dielectric	-0.030521	Eh
Nuclear Repulsion	2301.23355635	Eh
Dispersion correction	-0.020687063	Eh

Report data

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