GENERAL INFO

Title: Chlorfenvinphos_CONF535_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386070
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 1.723847
Cl2 C19 1.724419
Cl3 C20 1.714466
P4 O5 1.621970
P4 O6 1.584245
P4 O7 1.590753
P4 O8 1.471201
O5 C10 1.375927
O6 C11 1.436366
O7 C12 1.434470
C9 C13 1.391194
C9 C10 1.473892
C9 C14 1.389835
C10 C20 1.326783
C11 H21 1.089050
C11 C15 1.512910
C11 H22 1.091784
C12 H23 1.091735
C12 H24 1.089617
C12 C16 1.510713
C13 C17 1.385513
C14 C18 1.382310
C14 H25 1.080458
C15 H27 1.088867
C15 H26 1.089766
C15 H28 1.090447
C16 H29 1.089564
C16 H30 1.088913
C16 H31 1.090404
C17 H32 1.080468
C17 C19 1.384679
C18 C19 1.385470
C18 H33 1.080314
C20 H34 1.081382

Total SCF energy

Value Units
Total Energy -2488.77871531 Eh
Nuclear Repulsion 2298.52960981 Eh
Electronic Energy -4787.30832513 Eh
One Electron Energy -8000.66080302 Eh
Two Electron Energy 3213.35247789 Eh
Potential Energy -4971.55448965 Eh
Kinetic Energy 2482.77577434 Eh
Virial Ratio 2.00241783
Dispersion correction -0.020945991 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.87320 -23.05379 0.81941
y 6.67501 -6.49353 0.18147
z -15.63136 15.11949 -0.51187
μ [Debye] 2.49870

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.77871531 Eh
Final Single Point Energy -2488.79966131
Nuclear Repulsion 2298.52960981 Eh
Dispersion correction -0.020945991 Eh

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