GENERAL INFO

Title: Trichlorfon_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389977
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 1.768475
Cl2 C10 1.763514
Cl3 C10 1.768922
P4 C9 1.856300
P4 O6 1.586354
P4 O5 1.606876
P4 O8 1.477569
O5 C11 1.425856
O6 C12 1.425609
O7 C9 1.389692
O7 H14 0.966770
C9 H13 1.093289
C9 C10 1.536888
C11 H17 1.086963
C11 H16 1.090600
C11 H15 1.089125
C12 H18 1.086438
C12 H20 1.090359
C12 H19 1.089640

Total SCF energy

Value Units
Total Energy -2180.26115394 Eh
Nuclear Repulsion 1346.35147927 Eh
Electronic Energy -3526.61263320 Eh
One Electron Energy -5688.25928709 Eh
Two Electron Energy 2161.64665388 Eh
Potential Energy -4355.97987966 Eh
Kinetic Energy 2175.71872572 Eh
Virial Ratio 2.00208778
Dispersion correction -0.009438283 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.38843 22.40397 -0.98446
y 2.64655 -2.66120 -0.01465
z 2.43593 -1.69752 0.73840
μ [Debye] 3.12819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.26115394 Eh
Final Single Point Energy -2180.27059222
Nuclear Repulsion 1346.35147927 Eh
Dispersion correction -0.009438283 Eh

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