GENERAL INFO

Title: Trichlorfon_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389981
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 1.773651
Cl2 C10 1.765397
Cl3 C10 1.765738
P4 C9 1.861055
P4 O8 1.478455
P4 O6 1.596005
P4 O5 1.596990
O5 C11 1.425328
O6 C12 1.424890
O7 C9 1.384739
O7 H14 0.966442
C9 H13 1.093690
C9 C10 1.537987
C11 H17 1.090334
C11 H15 1.086903
C11 H16 1.091364
C12 H20 1.088611
C12 H19 1.089567
C12 H18 1.089002

Total SCF energy

Value Units
Total Energy -2180.26217040 Eh
Nuclear Repulsion 1353.69599954 Eh
Electronic Energy -3533.95816994 Eh
One Electron Energy -5702.72105055 Eh
Two Electron Energy 2168.76288061 Eh
Potential Energy -4355.96735485 Eh
Kinetic Energy 2175.70518445 Eh
Virial Ratio 2.00209449
Dispersion correction -0.009832275 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.95782 21.06509 -0.89273
y 0.78942 -1.42705 -0.63763
z 1.31562 -0.84268 0.47295
μ [Debye] 3.03659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.2621704 Eh
Final Single Point Energy -2180.27200268
Nuclear Repulsion 1353.69599954 Eh
Dispersion correction -0.009832275 Eh

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