GENERAL INFO

Title: mcpa_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377825
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 1.730065
O2 C6 1.355638
O2 C12 1.389001
O3 C13 1.336391
O3 H22 0.966596
O4 C13 1.193692
C5 C7 1.384743
C5 C9 1.498399
C5 C6 1.400197
C6 C8 1.387119
C7 H14 1.082229
C7 C10 1.387744
C8 C11 1.388707
C8 H15 1.081568
C9 H17 1.090727
C9 H16 1.088662
C9 H18 1.090478
C10 C11 1.379041
C11 H19 1.080843
C12 H21 1.096543
C12 H20 1.093456
C12 C13 1.518266

Total SCF energy

Value Units
Total Energy -1034.32935683 Eh
Nuclear Repulsion 862.12715242 Eh
Electronic Energy -1896.45650924 Eh
One Electron Energy -3129.08150194 Eh
Two Electron Energy 1232.62499269 Eh
Potential Energy -2065.64313792 Eh
Kinetic Energy 1031.31378110 Eh
Virial Ratio 2.00292401
Dispersion correction -0.008555997 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.09480 9.83559 -1.25921
y 7.32261 -7.34583 -0.02322
z -1.54026 0.84373 -0.69653
μ [Debye] 3.65816

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.32935683 Eh
Final Single Point Energy -1034.33791282
Nuclear Repulsion 862.12715242 Eh
Dispersion correction -0.008555997 Eh

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