GENERAL INFO

Title: dichlorvos_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389859
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H7Cl2O4P
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 C11 1.712462
Cl2 C11 1.708830
P3 O4 1.598339
P3 O6 1.621493
P3 O7 1.463298
P3 O5 1.583165
O4 C8 1.425471
O5 C9 1.424612
O6 C10 1.356593
C8 H13 1.091333
C8 H14 1.087094
C8 H12 1.089607
C9 H17 1.086762
C9 H16 1.090704
C9 H15 1.089935
C10 C11 1.326218
C10 H18 1.083952

Total SCF energy

Value Units
Total Energy -1719.45581353 Eh
Nuclear Repulsion 988.12302784 Eh
Electronic Energy -2707.57884137 Eh
One Electron Energy -4335.48360574 Eh
Two Electron Energy 1627.90476437 Eh
Potential Energy -3434.95901320 Eh
Kinetic Energy 1715.50319967 Eh
Virial Ratio 2.00230406
Dispersion correction -0.006578137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.19423 -20.37718 0.81705
y -0.28158 0.29671 0.01513
z -0.74083 -0.35989 -1.10072
μ [Debye] 3.48456

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.45581353 Eh
Final Single Point Energy -1719.46239167
Nuclear Repulsion 988.12302784 Eh
Dispersion correction -0.006578137 Eh

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