GENERAL INFO

Title: mcpa_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377821
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 1.729447
O2 C6 1.369222
O2 C12 1.395507
O3 C13 1.336146
O3 H22 0.966326
O4 C13 1.195337
C5 C6 1.396563
C5 C7 1.389699
C5 C9 1.500314
C6 C8 1.386388
C7 H14 1.082164
C7 C10 1.385194
C8 C11 1.385760
C8 H15 1.080765
C9 H16 1.088559
C9 H17 1.091964
C9 H18 1.089615
C10 C11 1.383435
C11 H19 1.080943
C12 H20 1.094081
C12 H21 1.097023
C12 C13 1.516950

Total SCF energy

Value Units
Total Energy -1034.32630200 Eh
Nuclear Repulsion 858.64049277 Eh
Electronic Energy -1892.96679476 Eh
One Electron Energy -3122.15427753 Eh
Two Electron Energy 1229.18748277 Eh
Potential Energy -2065.64140031 Eh
Kinetic Energy 1031.31509832 Eh
Virial Ratio 2.00291977
Dispersion correction -0.008829933 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.93754 10.03090 -0.90664
y 8.99056 -8.39913 0.59142
z -1.79947 1.03156 -0.76792
μ [Debye] 3.37349

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.326302 Eh
Final Single Point Energy -1034.33513193
Nuclear Repulsion 858.64049277 Eh
Dispersion correction -0.008829933 Eh

Report data Creative Commons License
This HTML file Creative Commons License