GENERAL INFO

Title: Trichlorfon_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389940
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 1.770658
Cl2 C10 1.771279
Cl3 C10 1.764992
P4 C9 1.868104
P4 O6 1.590629
P4 O8 1.483376
P4 O5 1.594460
O5 C11 1.432577
O6 C12 1.435301
O7 C9 1.390009
O7 H14 0.965559
C9 H13 1.095260
C9 C10 1.537924
C11 H15 1.088436
C11 H17 1.087491
C11 H16 1.088203
C12 H20 1.089431
C12 H18 1.086526
C12 H19 1.089447

Solvation input

CPCM Dielectric -0.02974603Eh

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 -2180.27113316 Eh
Nuclear Repulsion 1352.01337528 Eh
Electronic Energy -3532.28450844 Eh
One Electron Energy -5699.71493348 Eh
Two Electron Energy 2167.43042504 Eh
Potential Energy -4355.91024530 Eh
Kinetic Energy 2175.63911214 Eh
Virial Ratio 2.00212904
Dispersion correction -0.009903021 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.84107 20.48157 -1.35950
y -3.53809 4.76178 1.22370
z 2.90928 -2.66590 0.24338
μ [Debye] 4.69022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27113316 Eh
Final Single Point Energy -2180.28103618
CPCM Dielectric -0.02974603 Eh
Nuclear Repulsion 1352.01337528 Eh
Dispersion correction -0.009903021 Eh

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