GENERAL INFO

Title: Trichlorfon_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389931
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 1.771460
Cl2 C10 1.763099
Cl3 C10 1.772843
P4 C9 1.854548
P4 O6 1.581821
P4 O5 1.597962
P4 O8 1.485570
O5 C11 1.434884
O6 C12 1.437995
O7 C9 1.396069
O7 H14 0.967269
C9 H13 1.093091
C9 C10 1.537855
C11 H17 1.086646
C11 H16 1.089128
C11 H15 1.089246
C12 H18 1.086187
C12 H20 1.089201
C12 H19 1.089178

Solvation input

CPCM Dielectric -0.02652901Eh

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 -2180.27264912 Eh
Nuclear Repulsion 1344.60513887 Eh
Electronic Energy -3524.87778799 Eh
One Electron Energy -5685.17303372 Eh
Two Electron Energy 2160.29524573 Eh
Potential Energy -4355.91729546 Eh
Kinetic Energy 2175.64464634 Eh
Virial Ratio 2.00212719
Dispersion correction -0.009504527 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.05051 21.94541 -1.10510
y 2.78379 -2.56187 0.22192
z 2.58450 -1.47606 1.10844
μ [Debye] 4.01823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27264912 Eh
Final Single Point Energy -2180.28215365
CPCM Dielectric -0.02652901 Eh
Nuclear Repulsion 1344.60513887 Eh
Dispersion correction -0.009504527 Eh

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