GENERAL INFO

Title: Trichlorfon_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389976
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 1.771277
Cl2 C10 1.764907
Cl3 C10 1.768212
P4 C9 1.869342
P4 O8 1.474203
P4 O6 1.593155
P4 O5 1.595171
O5 C11 1.419558
O6 C12 1.426152
O7 C9 1.382771
O7 H14 0.966979
C9 H13 1.095444
C9 C10 1.537999
C11 H17 1.086854
C11 H15 1.093148
C11 H16 1.089429
C12 H19 1.088495
C12 H18 1.088791
C12 H20 1.088287

Total SCF energy

Value Units
Total Energy -2180.25878069 Eh
Nuclear Repulsion 1362.37398486 Eh
Electronic Energy -3542.63276555 Eh
One Electron Energy -5719.82350813 Eh
Two Electron Energy 2177.19074258 Eh
Potential Energy -4355.96442702 Eh
Kinetic Energy 2175.70564634 Eh
Virial Ratio 2.00209272
Dispersion correction -0.010289515 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.44445 17.77794 -0.66651
y 0.13984 -0.86584 -0.72600
z 1.29592 -0.17067 1.12526
μ [Debye] 3.80211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.25878069 Eh
Final Single Point Energy -2180.2690702
Nuclear Repulsion 1362.37398486 Eh
Dispersion correction -0.010289515 Eh

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