GENERAL INFO

Title: Naled_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381948
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 1.946327
Br2 C11 1.926632
Cl3 C11 1.770252
Cl4 C11 1.757895
P5 O9 1.475303
P5 O6 1.624654
P5 O7 1.583198
P5 O8 1.577506
O6 C10 1.381118
O7 C12 1.437245
O8 C13 1.439223
C10 H14 1.095107
C10 C11 1.540601
C12 H15 1.089388
C12 H17 1.085820
C12 H16 1.088690
C13 H19 1.089279
C13 H20 1.085532
C13 H18 1.088751

Solvation input

CPCM Dielectric -0.02086547Eh

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 -6867.91326624 Eh
Nuclear Repulsion 2299.13536092 Eh
Electronic Energy -9167.04862715 Eh
One Electron Energy -14121.23949544 Eh
Two Electron Energy 4954.19086829 Eh
Potential Energy -13724.59003888 Eh
Kinetic Energy 6856.67677264 Eh
Virial Ratio 2.00163877
Dispersion correction -0.009932310 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -49.02530 47.65861 -1.36669
y -11.33795 11.78280 0.44484
z 4.90404 -5.22028 -0.31624
μ [Debye] 3.74063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6867.91326624 Eh
Final Single Point Energy -6867.92319855
CPCM Dielectric -0.02086547 Eh
Nuclear Repulsion 2299.13536092 Eh
Dispersion correction -0.009932310 Eh

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