GENERAL INFO

Title: mcpb_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377791
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 1.730383
O2 C6 1.407731
O2 C8 1.350183
O3 C14 1.338099
O3 H28 0.965523
O4 C14 1.199314
C5 H17 1.091242
C5 H16 1.092423
C5 C6 1.514089
C5 C7 1.528125
C6 H19 1.098044
C6 H18 1.097101
C7 C14 1.507023
C7 H21 1.094153
C7 H20 1.090391
C8 C9 1.402182
C8 C10 1.388536
C9 C12 1.498656
C9 C11 1.384352
C10 C13 1.389189
C10 H22 1.081092
C11 H23 1.082291
C11 C15 1.388223
C12 H24 1.090831
C12 H26 1.088828
C12 H25 1.090955
C13 H27 1.080980
C13 C15 1.378722

Total SCF energy

Value Units
Total Energy -1112.97108204 Eh
Nuclear Repulsion 1087.02234663 Eh
Electronic Energy -2199.99342867 Eh
One Electron Energy -3682.72264849 Eh
Two Electron Energy 1482.72921982 Eh
Potential Energy -2222.49818278 Eh
Kinetic Energy 1109.52710075 Eh
Virial Ratio 2.00310401
Dispersion correction -0.012698236 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.89991 -20.57399 1.32592
y -2.39878 1.71619 -0.68259
z 1.08097 -0.51051 0.57045
μ [Debye] 4.05846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.97108204 Eh
Final Single Point Energy -1112.98378027
Nuclear Repulsion 1087.02234663 Eh
Dispersion correction -0.012698236 Eh

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