GENERAL INFO

Title: Chlorfenvinphos_CONF261_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385906
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C13 1.726520
Cl2 C19 1.726520
Cl3 C20 1.718095
P4 O5 1.628586
P4 O7 1.579665
P4 O6 1.575842
P4 O8 1.476590
O5 C10 1.380720
O6 C11 1.450356
O7 C12 1.450990
C9 C10 1.473792
C9 C14 1.391368
C9 C13 1.391763
C10 C20 1.325875
C11 C15 1.506737
C11 H22 1.090515
C11 H21 1.088423
C12 H24 1.091506
C12 C16 1.506262
C12 H23 1.087805
C13 C17 1.384280
C14 H25 1.081461
C14 C18 1.383106
C15 H28 1.090271
C15 H27 1.089739
C15 H26 1.089340
C16 H31 1.089631
C16 H29 1.090254
C16 H30 1.089215
C17 H32 1.080933
C17 C19 1.385579
C18 C19 1.385406
C18 H33 1.080784
C20 H34 1.082155

Solvation input

CPCM Dielectric -0.03063817Eh

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 -2488.78951660 Eh
Nuclear Repulsion 2291.88998256 Eh
Electronic Energy -4780.67949916 Eh
One Electron Energy -7988.22718696 Eh
Two Electron Energy 3207.54768780 Eh
Potential Energy -4971.50774020 Eh
Kinetic Energy 2482.71822359 Eh
Virial Ratio 2.00244542
Dispersion correction -0.020106776 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.50034 -31.60331 1.89703
y 8.02197 -8.02196 0.00001
z -14.75933 15.50381 0.74447
μ [Debye] 5.17988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.7895166 Eh
Final Single Point Energy -2488.80962338
CPCM Dielectric -0.03063817 Eh
Nuclear Repulsion 2291.88998256 Eh
Dispersion correction -0.020106776 Eh

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