Chlorfenvinphos_CONF295_water

Title:	Chlorfenvinphos_CONF295_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385896
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_CONF295_water
Cl	-0.975286	1.678427	1.496303
Cl	-4.942924	0.321926	-1.829631
Cl	-0.898609	-1.358526	3.216064
P	2.294493	0.129632	-0.201860
O	1.316635	-1.151499	-0.034913
O	3.280235	-0.381602	-1.327164
O	1.343472	1.141300	-0.960473
O	2.900205	0.607021	1.058745
C	-1.041792	-0.687234	0.180906
C	0.232775	-1.056074	0.822589
C	4.514640	-1.076165	-1.032679
C	1.577621	2.568842	-0.952755
C	-1.680496	0.525424	0.423692
C	-1.628235	-1.569181	-0.722390
C	4.282903	-2.514732	-0.644128
C	2.776028	2.960967	-1.780917
C	-2.881044	0.848457	-0.188518
C	-2.826240	-1.272811	-1.346194
C	-3.442087	-0.063368	-1.066778
C	0.403519	-1.363491	2.100426
H	5.090368	-1.011611	-1.953636
H	5.060904	-0.536671	-0.257972
H	0.665363	2.997406	-1.362003
H	1.678651	2.915182	0.076219
H	-1.144520	-2.514660	-0.930150
H	5.248142	-3.014991	-0.564690
H	3.784368	-2.607701	0.320671
H	3.695257	-3.041263	-1.395891
H	2.826690	4.048928	-1.827793
H	3.712489	2.610253	-1.346244
H	2.699395	2.585801	-2.801124
H	-3.363776	1.794514	0.013878
H	-3.272483	-1.977599	-2.033332
H	1.362330	-1.648919	2.512690

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	1.725466
Cl2	C19	1.727110
Cl3	C20	1.714704
P4	O8	1.477807
P4	O6	1.580935
P4	O7	1.582216
P4	O5	1.620301
O5	C10	1.385340
O6	C11	1.446684
O7	C12	1.446638
C9	C13	1.391915
C9	C10	1.473880
C9	C14	1.392009
C10	C20	1.325340
C11	C15	1.508028
C11	H21	1.088022
C11	H22	1.090701
C12	H24	1.090388
C12	C16	1.508573
C12	H23	1.087826
C13	C17	1.385809
C14	H25	1.082162
C14	C18	1.382817
C15	H27	1.089962
C15	H26	1.090071
C15	H28	1.089821
C16	H30	1.090367
C16	H29	1.090148
C16	H31	1.089699
C17	H32	1.081211
C17	C19	1.384751
C18	H33	1.080749
C18	C19	1.385674
C20	H34	1.082012

Solvation input


CPCM Dielectric	-0.02950136Eh
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	-2488.78882000	Eh
Nuclear Repulsion	2294.20666795	Eh
Electronic Energy	-4782.99548795	Eh
One Electron Energy	-7993.17108403	Eh
Two Electron Energy	3210.17559608	Eh
Potential Energy	-4971.51800379	Eh
Kinetic Energy	2482.72918379	Eh
Virial Ratio	2.00244072
Dispersion correction	-0.019620667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.48088	-32.69204	0.78885
y	-0.37551	-0.11497	-0.49048
z	-14.85493	13.33390	-1.52103
μ [Debye]			4.53010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78882	Eh
Final Single Point Energy	-2488.80844067
CPCM Dielectric	-0.02950136	Eh
Nuclear Repulsion	2294.20666795	Eh
Dispersion correction	-0.019620667	Eh

Report data

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