GENERAL INFO

Title: Naled_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381952
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 1.950427
Br2 C11 1.928348
Cl3 C11 1.756553
Cl4 C11 1.771392
P5 O7 1.578504
P5 O8 1.577277
P5 O6 1.632204
P5 O9 1.468564
O6 C10 1.375462
O7 C12 1.433298
O8 C13 1.434539
C10 H14 1.094982
C10 C11 1.541864
C12 H16 1.087186
C12 H15 1.089458
C12 H17 1.089144
C13 H18 1.089773
C13 H20 1.087343
C13 H19 1.088895

Solvation input

CPCM Dielectric -0.02281262Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -6867.91878247 Eh
Nuclear Repulsion 2295.18131418 Eh
Electronic Energy -9163.10009665 Eh
One Electron Energy -14112.23462413 Eh
Two Electron Energy 4949.13452747 Eh
Potential Energy -13724.58318063 Eh
Kinetic Energy 6856.66439816 Eh
Virial Ratio 2.00164138
Dispersion correction -0.011157714 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -52.30469 51.36869 -0.93600
y -9.09100 9.62200 0.53100
z -8.42746 5.93947 -2.48799
μ [Debye] 6.89018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6867.91878247 Eh
Final Single Point Energy -6867.92994018
CPCM Dielectric -0.02281262 Eh
Nuclear Repulsion 2295.18131418 Eh
Dispersion correction -0.011157714 Eh

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