GENERAL INFO

Title: tridiphane_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365669
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl5O
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 C11 1.776286
Cl2 C11 1.775303
Cl3 C11 1.767208
Cl4 C14 1.725015
Cl5 C15 1.725021
O6 C7 1.413170
O6 C8 1.411464
C7 C8 1.460946
C7 C9 1.517946
C7 C10 1.494512
C8 H18 1.086763
C8 H17 1.086992
C9 H20 1.091710
C9 H19 1.093116
C9 C11 1.520310
C10 C13 1.388150
C10 C12 1.386669
C12 C15 1.384993
C12 H21 1.081370
C13 H22 1.081737
C13 C14 1.383485
C14 C16 1.386397
C15 C16 1.384531
C16 H23 1.080574

Total SCF energy

Value Units
Total Energy -2761.55307547 Eh
Nuclear Repulsion 1750.53658612 Eh
Electronic Energy -4512.08966160 Eh
One Electron Energy -7287.94581034 Eh
Two Electron Energy 2775.85614874 Eh
Potential Energy -5517.93528957 Eh
Kinetic Energy 2756.38221410 Eh
Virial Ratio 2.00187596
Dispersion correction -0.014277353 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.69335 1.10699 0.41364
y -4.30083 4.37659 0.07576
z 12.69860 -12.32078 0.37782
μ [Debye] 1.43692

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2761.55307547 Eh
Final Single Point Energy -2761.56735283
Nuclear Repulsion 1750.53658612 Eh
Dispersion correction -0.014277353 Eh

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