GENERAL INFO

Title: dichlorvos_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389852
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 1.714579
Cl2 C11 1.712012
P3 O7 1.474411
P3 O5 1.581540
P3 O6 1.621432
P3 O4 1.580883
O4 C8 1.436059
O5 C9 1.436572
O6 C10 1.355944
C8 H14 1.089637
C8 H12 1.089546
C8 H13 1.086919
C9 H15 1.089849
C9 H16 1.089729
C9 H17 1.086631
C10 C11 1.326274
C10 H18 1.083940

Solvation input

CPCM Dielectric -0.01853687Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1719.46912347 Eh
Nuclear Repulsion 977.58670656 Eh
Electronic Energy -2697.05583003 Eh
One Electron Energy -4314.92432465 Eh
Two Electron Energy 1617.86849462 Eh
Potential Energy -3434.92182426 Eh
Kinetic Energy 1715.45270079 Eh
Virial Ratio 2.00234132
Dispersion correction -0.006044489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.85092 -21.46878 1.38214
y 1.45568 -1.36890 0.08678
z 4.14393 -4.40078 -0.25685
μ [Debye] 3.58006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.46912347 Eh
Final Single Point Energy -1719.47516796
CPCM Dielectric -0.01853687 Eh
Nuclear Repulsion 977.58670656 Eh
Dispersion correction -0.006044489 Eh

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