GENERAL INFO

Title: mcpa_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377824
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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 C10 1.729717
O2 C6 1.355952
O2 C12 1.392605
O3 H22 0.966732
O3 C13 1.326746
O4 C13 1.198844
C5 C9 1.502539
C5 C7 1.387341
C5 C6 1.399345
C6 C8 1.390691
C7 C10 1.385081
C7 H14 1.082858
C8 C11 1.386612
C8 H15 1.081845
C9 H18 1.090681
C9 H17 1.090703
C9 H16 1.085576
C10 C11 1.380629
C11 H19 1.080847
C12 H20 1.093227
C12 H21 1.095118
C12 C13 1.519289

Total SCF energy

Value Units
Total Energy -1034.32749372 Eh
Nuclear Repulsion 864.26862802 Eh
Electronic Energy -1898.59612174 Eh
One Electron Energy -3133.14925662 Eh
Two Electron Energy 1234.55313488 Eh
Potential Energy -2065.64207188 Eh
Kinetic Energy 1031.31457816 Eh
Virial Ratio 2.00292143
Dispersion correction -0.008612894 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.93084 9.37660 -0.55425
y 8.18847 -7.61671 0.57176
z -1.23846 1.39925 0.16078
μ [Debye] 2.06489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.32749372 Eh
Final Single Point Energy -1034.33610661
Nuclear Repulsion 864.26862802 Eh
Dispersion correction -0.008612894 Eh

Report data Creative Commons License
This HTML file Creative Commons License