Chlorfenvinphos_CONF229_water

Title:	Chlorfenvinphos_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385908
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_CONF229_water
Cl	-1.092778	1.616103	1.504647
Cl	-4.805945	0.178678	-2.069154
Cl	-0.993461	-1.461082	3.249298
P	2.159884	0.244649	-0.193704
O	1.345127	-1.123342	0.101890
O	3.290519	-0.282517	-1.167762
O	1.154071	0.998310	-1.155623
O	2.593134	0.969033	1.019598
C	-1.038425	-0.758736	0.210500
C	0.219934	-1.079339	0.908102
C	4.618519	-0.622253	-0.699596
C	1.208744	2.431866	-1.348452
C	-1.714034	0.442024	0.403563
C	-1.551688	-1.659530	-0.717906
C	4.657678	-1.965372	-0.015852
C	2.379437	2.851813	-2.201977
C	-2.876087	0.740940	-0.288095
C	-2.711138	-1.387745	-1.421511
C	-3.363115	-0.186669	-1.193660
C	0.352769	-1.395423	2.187851
H	5.233350	-0.625409	-1.597255
H	4.986565	0.168778	-0.045448
H	0.265495	2.677606	-1.831505
H	1.228396	2.929796	-0.378490
H	-1.034789	-2.594333	-0.891536
H	4.094822	-1.970027	0.918069
H	4.274905	-2.755573	-0.661148
H	5.693973	-2.203793	0.225055
H	2.386776	2.330100	-3.158656
H	2.298239	3.919800	-2.404746
H	3.335862	2.686500	-1.704895
H	-3.384788	1.681151	-0.126985
H	-3.095120	-2.102193	-2.135915
H	1.307618	-1.636053	2.636776

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	1.725342
Cl2	C19	1.726768
Cl3	C20	1.715610
P4	O6	1.582728
P4	O8	1.478019
P4	O5	1.619446
P4	O7	1.582704
O5	C10	1.384909
O6	C11	1.448511
O7	C12	1.447500
C9	C10	1.474077
C9	C14	1.391692
C9	C13	1.391239
C10	C20	1.324882
C11	C15	1.507650
C11	H21	1.088034
C11	H22	1.090457
C12	H24	1.090480
C12	H23	1.087864
C12	C16	1.508437
C13	C17	1.384958
C14	H25	1.082215
C14	C18	1.383203
C15	H27	1.089651
C15	H26	1.090430
C15	H28	1.090316
C16	H31	1.090490
C16	H29	1.089712
C16	H30	1.090094
C17	C19	1.384811
C17	H32	1.081078
C18	C19	1.385487
C18	H33	1.080857
C20	H34	1.082207

Solvation input


CPCM Dielectric	-0.03022841Eh
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	-2488.78895305	Eh
Nuclear Repulsion	2300.69925566	Eh
Electronic Energy	-4789.48820871	Eh
One Electron Energy	-8006.21330378	Eh
Two Electron Energy	3216.72509507	Eh
Potential Energy	-4971.51618981	Eh
Kinetic Energy	2482.72723676	Eh
Virial Ratio	2.00244156
Dispersion correction	-0.019912433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.63701	-32.70366	0.93335
y	1.69717	-2.16882	-0.47165
z	-14.11165	12.61808	-1.49357
μ [Debye]			4.63441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78895305	Eh
Final Single Point Energy	-2488.80886548
CPCM Dielectric	-0.03022841	Eh
Nuclear Repulsion	2300.69925566	Eh
Dispersion correction	-0.019912433	Eh

Report data

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