GENERAL INFO

Title: Trichlorfon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389948
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H8Cl3O4P
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 C10 1.769204
Cl2 C10 1.773190
Cl3 C10 1.765681
P4 O8 1.480441
P4 C9 1.859817
P4 O6 1.591403
P4 O5 1.593954
O5 C11 1.432758
O6 C12 1.433105
O7 C9 1.393397
O7 H14 0.966096
C9 H13 1.094640
C9 C10 1.537707
C11 H15 1.088449
C11 H17 1.089006
C11 H16 1.085959
C12 H20 1.087664
C12 H19 1.088104
C12 H18 1.085935

Solvation input

CPCM Dielectric -0.03316408Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2180.27255414 Eh
Nuclear Repulsion 1348.43473010 Eh
Electronic Energy -3528.70728424 Eh
One Electron Energy -5692.64095687 Eh
Two Electron Energy 2163.93367263 Eh
Potential Energy -4355.91314955 Eh
Kinetic Energy 2175.64059542 Eh
Virial Ratio 2.00212901
Dispersion correction -0.009759098 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.08066 20.91838 -1.16228
y 1.68845 -1.70159 -0.01314
z 5.68080 -3.77682 1.90398
μ [Debye] 5.67009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27255414 Eh
Final Single Point Energy -2180.28231323
CPCM Dielectric -0.03316408 Eh
Nuclear Repulsion 1348.4347301 Eh
Dispersion correction -0.009759098 Eh

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