GENERAL INFO

Title: Chlorfenvinphos_CONF185_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386149
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 1.719736
Cl2 C19 1.724540
Cl3 C20 1.714815
P4 O6 1.584189
P4 O8 1.470935
P4 O5 1.620981
P4 O7 1.589211
O5 C10 1.372143
O6 C11 1.435281
O7 C12 1.435047
C9 C10 1.474915
C9 C13 1.391336
C9 C14 1.390221
C10 C20 1.326852
C11 H21 1.089568
C11 H22 1.093476
C11 C15 1.510542
C12 H23 1.089674
C12 C16 1.511533
C12 H24 1.093427
C13 C17 1.385348
C14 H25 1.080806
C14 C18 1.382587
C15 H26 1.090340
C15 H28 1.089287
C15 H27 1.088621
C16 H29 1.088685
C16 H31 1.090372
C16 H30 1.089759
C17 C19 1.385021
C17 H32 1.080567
C18 H33 1.080416
C18 C19 1.385372
C20 H34 1.081345

Total SCF energy

Value Units
Total Energy -2488.77900763 Eh
Nuclear Repulsion 2319.62456077 Eh
Electronic Energy -4808.40356840 Eh
One Electron Energy -8042.85127917 Eh
Two Electron Energy 3234.44771077 Eh
Potential Energy -4971.56332881 Eh
Kinetic Energy 2482.78432117 Eh
Virial Ratio 2.00241450
Dispersion correction -0.021576928 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.57060 -23.70914 0.86146
y 10.31290 -9.95850 0.35440
z -21.82048 21.30028 -0.52020
μ [Debye] 2.71190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.77900763 Eh
Final Single Point Energy -2488.80058456
Nuclear Repulsion 2319.62456077 Eh
Dispersion correction -0.021576928 Eh

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