GENERAL INFO

Title: Trichlorfon_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389975
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 1.767435
Cl2 C10 1.770297
Cl3 C10 1.765192
P4 O5 1.606712
P4 O6 1.583901
P4 O8 1.473391
P4 C9 1.866366
O5 C11 1.425939
O6 C12 1.421485
O7 C9 1.388690
O7 H14 0.966936
C9 H13 1.094204
C9 C10 1.537306
C11 H17 1.087438
C11 H16 1.090712
C11 H15 1.089656
C12 H20 1.086963
C12 H18 1.089274
C12 H19 1.090162

Total SCF energy

Value Units
Total Energy -2180.25860156 Eh
Nuclear Repulsion 1352.69718914 Eh
Electronic Energy -3532.95579070 Eh
One Electron Energy -5700.69067636 Eh
Two Electron Energy 2167.73488566 Eh
Potential Energy -4355.95786204 Eh
Kinetic Energy 2175.69926048 Eh
Virial Ratio 2.00209558
Dispersion correction -0.009951161 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.23598 20.48003 -0.75594
y 5.04263 -4.70923 0.33340
z 6.18549 -4.86435 1.32114
μ [Debye] 3.96065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.25860156 Eh
Final Single Point Energy -2180.26855272
Nuclear Repulsion 1352.69718914 Eh
Dispersion correction -0.009951161 Eh

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