GENERAL INFO

Title: Naled_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381955
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H7Br2Cl2O4P
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
Br1 C10 1.951187
Br2 C11 1.927418
Cl3 C11 1.754454
Cl4 C11 1.771712
P5 O9 1.463722
P5 O7 1.589061
P5 O8 1.577580
P5 O6 1.640273
O6 C10 1.374296
O7 C12 1.426742
O8 C13 1.425376
C10 H14 1.094275
C10 C11 1.539409
C12 H17 1.089648
C12 H16 1.090902
C12 H15 1.086655
C13 H18 1.086570
C13 H20 1.089692
C13 H19 1.090092

Total SCF energy

Value Units
Total Energy -6867.90677306 Eh
Nuclear Repulsion 2297.40290771 Eh
Electronic Energy -9165.30968077 Eh
One Electron Energy -14116.51054704 Eh
Two Electron Energy 4951.20086627 Eh
Potential Energy -13724.62825055 Eh
Kinetic Energy 6856.72147749 Eh
Virial Ratio 2.00163129
Dispersion correction -0.010880241 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.59064 50.04243 -0.54821
y -8.63296 8.97097 0.33800
z -5.59962 4.57546 -1.02416
μ [Debye] 3.07515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6867.90677306 Eh
Final Single Point Energy -6867.9176533
Nuclear Repulsion 2297.40290771 Eh
Dispersion correction -0.010880241 Eh

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