GENERAL INFO

Title: Trichlorfon_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389924
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 1.768572
Cl2 C10 1.771370
Cl3 C10 1.767444
P4 O6 1.592594
P4 C9 1.857054
P4 O5 1.592408
P4 O8 1.483902
O5 C11 1.433569
O6 C12 1.435445
O7 H14 0.966016
O7 C9 1.395176
C9 C10 1.538114
C9 H13 1.093906
C11 H16 1.086682
C11 H15 1.088949
C11 H17 1.088487
C12 H18 1.088835
C12 H19 1.086449
C12 H20 1.090084

Solvation input

CPCM Dielectric -0.03031576Eh

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 -2180.27168379 Eh
Nuclear Repulsion 1354.82200302 Eh
Electronic Energy -3535.09368681 Eh
One Electron Energy -5705.13808777 Eh
Two Electron Energy 2170.04440096 Eh
Potential Energy -4355.90938401 Eh
Kinetic Energy 2175.63770022 Eh
Virial Ratio 2.00212994
Dispersion correction -0.009844824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.93891 19.23265 -0.70626
y -4.80356 3.66440 -1.13916
z -3.50366 4.84017 1.33651
μ [Debye] 4.81116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27168379 Eh
Final Single Point Energy -2180.28152862
CPCM Dielectric -0.03031576 Eh
Nuclear Repulsion 1354.82200302 Eh
Dispersion correction -0.009844824 Eh

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