GENERAL INFO

Title: tridiphane_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365667
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 1.766677
Cl2 C11 1.776362
Cl3 C11 1.776751
Cl4 C14 1.724794
Cl5 C15 1.725082
O6 C7 1.403831
O6 C8 1.411904
C7 C8 1.467142
C7 C9 1.522895
C7 C10 1.499963
C8 H18 1.087595
C8 H17 1.083750
C9 C11 1.517751
C9 H20 1.092907
C9 H19 1.090355
C10 C12 1.386176
C10 C13 1.390242
C12 H21 1.080862
C12 C15 1.386998
C13 C14 1.382885
C13 H22 1.083074
C14 C16 1.386819
C15 C16 1.384222
C16 H23 1.080545

Total SCF energy

Value Units
Total Energy -2761.55255829 Eh
Nuclear Repulsion 1689.72636607 Eh
Electronic Energy -4451.27892436 Eh
One Electron Energy -7166.17615919 Eh
Two Electron Energy 2714.89723484 Eh
Potential Energy -5517.91931591 Eh
Kinetic Energy 2756.36675762 Eh
Virial Ratio 2.00188139
Dispersion correction -0.012686863 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.86948 4.89463 0.02515
y 3.57415 -3.38085 0.19330
z 5.71491 -5.87924 -0.16433
μ [Debye] 0.64805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2761.55255829 Eh
Final Single Point Energy -2761.56524515
Nuclear Repulsion 1689.72636607 Eh
Dispersion correction -0.012686863 Eh

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