GENERAL INFO

Title: Trichlorfon_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389943
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 1.773492
Cl2 C10 1.766076
Cl3 C10 1.768442
P4 O5 1.585916
P4 C9 1.868984
P4 O8 1.482647
P4 O6 1.597500
O5 C11 1.434089
O6 C12 1.435312
O7 H14 0.965597
O7 C9 1.390614
C9 H13 1.094907
C9 C10 1.538089
C11 H16 1.087954
C11 H17 1.088028
C11 H15 1.086042
C12 H20 1.086371
C12 H18 1.089129
C12 H19 1.089140

Solvation input

CPCM Dielectric -0.02899490Eh

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 -2180.27089375 Eh
Nuclear Repulsion 1351.97258229 Eh
Electronic Energy -3532.24347604 Eh
One Electron Energy -5699.65333550 Eh
Two Electron Energy 2167.40985946 Eh
Potential Energy -4355.91679191 Eh
Kinetic Energy 2175.64589817 Eh
Virial Ratio 2.00212580
Dispersion correction -0.009835706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.88267 19.23154 -0.65114
y -6.72181 6.33410 -0.38771
z 0.95348 0.14548 1.09895
μ [Debye] 3.39308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27089375 Eh
Final Single Point Energy -2180.28072945
CPCM Dielectric -0.0289949 Eh
Nuclear Repulsion 1351.97258229 Eh
Dispersion correction -0.009835706 Eh

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