GENERAL INFO

Title: dichlorvos_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389854
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 1.713515
Cl2 C11 1.711499
P3 O4 1.589032
P3 O6 1.620706
P3 O7 1.471081
P3 O5 1.577823
O4 C8 1.434415
O5 C9 1.435268
O6 C10 1.358262
C8 H12 1.089759
C8 H13 1.090142
C8 H14 1.087094
C9 H17 1.086671
C9 H16 1.089746
C9 H15 1.089592
C10 C11 1.325658
C10 H18 1.084615

Solvation input

CPCM Dielectric -0.02106201Eh

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 -1719.46884556 Eh
Nuclear Repulsion 990.00887369 Eh
Electronic Energy -2709.47771925 Eh
One Electron Energy -4339.43225133 Eh
Two Electron Energy 1629.95453208 Eh
Potential Energy -3434.92425697 Eh
Kinetic Energy 1715.45541141 Eh
Virial Ratio 2.00233957
Dispersion correction -0.006740606 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.72559 -19.76358 0.96201
y -0.86402 0.69991 -0.16411
z -0.95506 -0.70020 -1.65526
μ [Debye] 4.88414

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.46884556 Eh
Final Single Point Energy -1719.47558617
CPCM Dielectric -0.02106201 Eh
Nuclear Repulsion 990.00887369 Eh
Dispersion correction -0.006740606 Eh

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