GENERAL INFO

Title: mcpa_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377823
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 1.729529
O2 C6 1.351637
O2 C12 1.393551
O3 C13 1.325506
O3 H22 0.966852
O4 C13 1.198943
C5 C6 1.401730
C5 C7 1.384057
C5 C9 1.498530
C6 C8 1.387671
C7 H14 1.082217
C7 C10 1.388721
C8 C11 1.389581
C8 H15 1.081467
C9 H18 1.088599
C9 H17 1.090668
C9 H16 1.090299
C10 C11 1.378771
C11 H19 1.080852
C12 C13 1.511832
C12 H21 1.097078
C12 H20 1.098864

Total SCF energy

Value Units
Total Energy -1034.32872698 Eh
Nuclear Repulsion 842.80646721 Eh
Electronic Energy -1877.13519420 Eh
One Electron Energy -3090.15232525 Eh
Two Electron Energy 1213.01713105 Eh
Potential Energy -2065.64613624 Eh
Kinetic Energy 1031.31740926 Eh
Virial Ratio 2.00291987
Dispersion correction -0.007954048 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.66482 10.13418 -0.53065
y 4.17860 -3.82158 0.35702
z -2.01944 1.78385 -0.23559
μ [Debye] 1.73244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.32872698 Eh
Final Single Point Energy -1034.33668103
Nuclear Repulsion 842.80646721 Eh
Dispersion correction -0.007954048 Eh

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