GENERAL INFO

Title: Naled_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381950
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 1.948516
Br2 C11 1.927869
Cl3 C11 1.755367
Cl4 C11 1.770908
P5 O9 1.473229
P5 O7 1.580708
P5 O8 1.572702
P5 O6 1.632281
O6 C10 1.378935
O7 C12 1.437833
O8 C13 1.437558
C10 H14 1.094533
C10 C11 1.540545
C12 H17 1.089078
C12 H16 1.089718
C12 H15 1.085698
C13 H18 1.085741
C13 H20 1.088461
C13 H19 1.089055

Solvation input

CPCM Dielectric -0.02112675Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -6867.91448976 Eh
Nuclear Repulsion 2296.96158263 Eh
Electronic Energy -9164.87607239 Eh
One Electron Energy -14116.00246727 Eh
Two Electron Energy 4951.12639488 Eh
Potential Energy -13724.59227794 Eh
Kinetic Energy 6856.67778818 Eh
Virial Ratio 2.00163880
Dispersion correction -0.010874227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.88721 50.20167 -0.68553
y -8.69378 9.40235 0.70857
z -4.07884 2.58596 -1.49288
μ [Debye] 4.54742

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6867.91448976 Eh
Final Single Point Energy -6867.92536398
CPCM Dielectric -0.02112675 Eh
Nuclear Repulsion 2296.96158263 Eh
Dispersion correction -0.010874227 Eh

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