GENERAL INFO

Title: mcpa_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377826
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 1.729728
O2 C12 1.393195
O2 C6 1.355069
O3 C13 1.326926
O3 H22 0.966628
O4 C13 1.198740
C5 C7 1.384598
C5 C9 1.498617
C5 C6 1.400567
C6 C8 1.387629
C7 H14 1.082252
C7 C10 1.388117
C8 C11 1.389210
C8 H15 1.081947
C9 H17 1.090706
C9 H18 1.088662
C9 H16 1.090504
C10 C11 1.379018
C11 H19 1.080862
C12 H20 1.095016
C12 H21 1.093169
C12 C13 1.519138

Total SCF energy

Value Units
Total Energy -1034.32936177 Eh
Nuclear Repulsion 865.07751379 Eh
Electronic Energy -1899.40687556 Eh
One Electron Energy -3134.74854937 Eh
Two Electron Energy 1235.34167381 Eh
Potential Energy -2065.64698527 Eh
Kinetic Energy 1031.31762350 Eh
Virial Ratio 2.00292028
Dispersion correction -0.008698280 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.16909 9.58280 -0.58628
y 8.16521 -7.61622 0.54899
z 0.63833 -0.82992 -0.19159
μ [Debye] 2.09884

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.32936177 Eh
Final Single Point Energy -1034.33806005
Nuclear Repulsion 865.07751379 Eh
Dispersion correction -0.008698280 Eh

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