GENERAL INFO

Title: mcpb_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377807
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
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 C15 1.730290
O2 C6 1.412020
O2 C8 1.350368
O3 H28 0.966101
O3 C14 1.337487
O4 C14 1.199478
C5 C6 1.520132
C5 H17 1.092642
C5 H16 1.091484
C5 C7 1.519875
C6 H18 1.091776
C6 H19 1.095753
C7 H20 1.095184
C7 H21 1.093401
C7 C14 1.505291
C8 C9 1.402613
C8 C10 1.389130
C9 C12 1.498895
C9 C11 1.384816
C10 H22 1.081109
C10 C13 1.388730
C11 H23 1.082321
C11 C15 1.387688
C12 H24 1.090615
C12 H26 1.088817
C12 H25 1.091152
C13 H27 1.081005
C13 C15 1.379298

Total SCF energy

Value Units
Total Energy -1112.97107577 Eh
Nuclear Repulsion 1056.96433904 Eh
Electronic Energy -2169.93541480 Eh
One Electron Energy -3622.45979078 Eh
Two Electron Energy 1452.52437597 Eh
Potential Energy -2222.49924031 Eh
Kinetic Energy 1109.52816454 Eh
Virial Ratio 2.00310304
Dispersion correction -0.011608642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.20228 -17.11261 1.08967
y 1.07089 -0.89452 0.17637
z 6.64735 -6.12949 0.51786
μ [Debye] 3.09918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.97107577 Eh
Final Single Point Energy -1112.98268441
Nuclear Repulsion 1056.96433904 Eh
Dispersion correction -0.011608642 Eh

Report data Creative Commons License
This HTML file Creative Commons License