GENERAL INFO

Title: Chlorfenvinphos_CONF280_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385899
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 1.722491
Cl2 C19 1.726674
Cl3 C20 1.715813
P4 O7 1.587048
P4 O6 1.578696
P4 O8 1.474067
P4 O5 1.617049
O5 C10 1.377966
O6 C11 1.446610
O7 C12 1.447604
C9 C10 1.474557
C9 C13 1.393071
C9 C14 1.392572
C10 C20 1.326421
C11 C15 1.507425
C11 H21 1.091169
C11 H22 1.088855
C12 H24 1.088184
C12 H23 1.091757
C12 C16 1.507457
C13 C17 1.385612
C14 C18 1.382698
C14 H25 1.081966
C15 H26 1.089404
C15 H28 1.089800
C15 H27 1.090178
C16 H31 1.089302
C16 H29 1.089902
C16 H30 1.089155
C17 H32 1.081169
C17 C19 1.384758
C18 C19 1.385239
C18 H33 1.080870
C20 H34 1.082085

Solvation input

CPCM Dielectric -0.03390090Eh

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 -2488.78731097 Eh
Nuclear Repulsion 2315.08811368 Eh
Electronic Energy -4803.87542464 Eh
One Electron Energy -8034.86212996 Eh
Two Electron Energy 3230.98670532 Eh
Potential Energy -4971.51490183 Eh
Kinetic Energy 2482.72759086 Eh
Virial Ratio 2.00244075
Dispersion correction -0.021132369 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.81025 -28.95911 1.85115
y 1.70267 -3.13564 -1.43297
z -17.93146 15.73657 -2.19489
μ [Debye] 8.15663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.78731097 Eh
Final Single Point Energy -2488.80844334
CPCM Dielectric -0.0339009 Eh
Nuclear Repulsion 2315.08811368 Eh
Dispersion correction -0.021132369 Eh

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