Chlorfenvinphos_CONF372_water

Title:	Chlorfenvinphos_CONF372_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385884
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_CONF372_water
Cl	-1.273588	1.433684	1.822444
Cl	-4.636554	0.316882	-2.186167
Cl	-0.991376	-1.783485	3.089891
P	2.205810	0.545102	0.060941
O	1.474617	-0.906812	0.153978
O	3.450867	0.184577	-0.844797
O	1.277193	1.447376	-0.841219
O	2.466097	1.154891	1.379761
C	-0.927250	-0.680955	0.165786
C	0.309135	-1.024919	0.890056
C	4.724493	-0.217632	-0.274612
C	0.874478	1.123075	-2.196529
C	-1.717243	0.414950	0.502510
C	-1.300004	-1.443487	-0.937791
C	4.703986	-1.629398	0.252484
C	1.651793	1.951013	-3.186126
C	-2.859915	0.733091	-0.214509
C	-2.436099	-1.149704	-1.669441
C	-3.207689	-0.062344	-1.293266
C	0.397707	-1.495160	2.125886
H	5.431652	-0.118755	-1.095093
H	5.009498	0.492497	0.502144
H	0.996045	0.056457	-2.390086
H	-0.190368	1.348184	-2.243464
H	-0.693675	-2.292265	-1.225364
H	4.058547	-1.739664	1.123971
H	4.389697	-2.339318	-0.511935
H	5.715258	-1.897071	0.560498
H	1.538056	3.017164	-2.990850
H	2.712966	1.704415	-3.179124
H	1.269465	1.753785	-4.187946
H	-3.461874	1.587243	0.062432
H	-2.713169	-1.762882	-2.515207
H	1.342355	-1.742145	2.592193

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	1.725362
Cl2	C19	1.727061
Cl3	C20	1.715223
P4	O6	1.581299
P4	O7	1.578075
P4	O8	1.476102
P4	O5	1.628298
O5	C10	1.383513
O6	C11	1.452242
O7	C12	1.450592
C9	C10	1.473610
C9	C14	1.392222
C9	C13	1.392293
C10	C20	1.325235
C11	C15	1.507095
C11	H21	1.087676
C11	H22	1.090349
C12	H23	1.090833
C12	H24	1.089392
C12	C16	1.506321
C13	C17	1.386012
C14	H25	1.082015
C14	C18	1.382871
C15	H26	1.090064
C15	H28	1.090501
C15	H27	1.089541
C16	H31	1.090283
C16	H30	1.089471
C16	H29	1.089838
C17	C19	1.384695
C17	H32	1.081030
C18	C19	1.385356
C18	H33	1.080775
C20	H34	1.082037

Solvation input


CPCM Dielectric	-0.03550191Eh
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	-2488.78944884	Eh
Nuclear Repulsion	2310.20206822	Eh
Electronic Energy	-4798.99151705	Eh
One Electron Energy	-8024.64419159	Eh
Two Electron Energy	3225.65267454	Eh
Potential Energy	-4971.49795057	Eh
Kinetic Energy	2482.70850174	Eh
Virial Ratio	2.00244932
Dispersion correction	-0.020820615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.47291	-30.66303	0.80988
y	-2.27470	0.70650	-1.56820
z	-18.49454	16.00015	-2.49439
μ [Debye]			7.76691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78944884	Eh
Final Single Point Energy	-2488.81026945
CPCM Dielectric	-0.03550191	Eh
Nuclear Repulsion	2310.20206822	Eh
Dispersion correction	-0.020820615	Eh

Report data

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