Chlorfenvinphos_CONF562_water

Title:	Chlorfenvinphos_CONF562_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385854
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_CONF562_water
Cl	-0.364519	-0.312051	2.809700
Cl	-4.512284	2.516579	0.943694
Cl	-1.529890	-3.336218	-0.496847
P	2.117937	-0.141242	-1.200139
O	1.275648	-0.626984	0.104511
O	1.532624	1.247989	-1.664701
O	3.501547	0.224726	-0.534471
O	2.093388	-1.138162	-2.288929
C	-1.107863	-0.336475	0.214575
C	0.039256	-1.225047	-0.038358
C	1.674695	2.522175	-0.992161
C	4.399032	-0.791114	-0.019677
C	-1.365835	0.164546	1.486544
C	-1.933390	0.063020	-0.830399
C	0.796264	2.657926	0.226083
C	5.406195	-1.205614	-1.060833
C	-2.410812	1.039532	1.726054
C	-2.986194	0.937386	-0.620895
C	-3.209521	1.418638	0.659156
C	-0.030422	-2.508577	-0.364069
H	2.723462	2.687378	-0.745247
H	1.393432	3.253956	-1.746716
H	4.885508	-0.330777	0.837910
H	3.831827	-1.649454	0.345018
H	-1.744861	-0.310832	-1.828117
H	0.883590	3.680702	0.594146
H	-0.252585	2.480970	-0.012062
H	1.095577	1.993091	1.035090
H	6.107919	-1.908797	-0.611881
H	4.933729	-1.701656	-1.908059
H	5.977359	-0.352764	-1.426845
H	-2.597276	1.415362	2.722413
H	-3.616115	1.239149	-1.445806
H	0.843696	-3.118473	-0.548775

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	1.726418
Cl2	C19	1.727318
Cl3	C20	1.717854
P4	O6	1.577457
P4	O7	1.578424
P4	O8	1.476454
P4	O5	1.627116
O5	C10	1.380853
O6	C11	1.447772
O7	C12	1.449973
C9	C13	1.391214
C9	C10	1.472894
C9	C14	1.390346
C10	C20	1.326044
C11	H21	1.090032
C11	H22	1.088102
C11	C15	1.508041
C12	H23	1.088129
C12	H24	1.091545
C12	C16	1.506716
C13	C17	1.383814
C14	H25	1.082012
C14	C18	1.384487
C15	H26	1.090489
C15	H27	1.090005
C15	H28	1.089076
C16	H29	1.090156
C16	H31	1.089746
C16	H30	1.089529
C17	C19	1.385615
C17	H32	1.081087
C18	C19	1.385644
C18	H33	1.080898
C20	H34	1.081745

Solvation input


CPCM Dielectric	-0.03117753Eh
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	-2488.78867006	Eh
Nuclear Repulsion	2287.62248253	Eh
Electronic Energy	-4776.41115259	Eh
One Electron Energy	-7979.01284057	Eh
Two Electron Energy	3202.60168797	Eh
Potential Energy	-4971.49455016	Eh
Kinetic Energy	2482.70588009	Eh
Virial Ratio	2.00245006
Dispersion correction	-0.020954015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.04107	-29.09196	0.94911
y	8.76669	-7.43956	1.32713
z	-7.99368	9.10508	1.11139
μ [Debye]			5.01791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78867006	Eh
Final Single Point Energy	-2488.80962408
CPCM Dielectric	-0.03117753	Eh
Nuclear Repulsion	2287.62248253	Eh
Dispersion correction	-0.020954015	Eh

Report data

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