GENERAL INFO

Title: mcpb_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377790
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 1.730644
O2 C6 1.408786
O2 C8 1.348606
O3 C14 1.336100
O3 H28 0.966514
O4 C14 1.199809
C5 C7 1.531690
C5 H16 1.092003
C5 C6 1.515918
C5 H17 1.091747
C6 H19 1.097428
C6 H18 1.096823
C7 H21 1.091030
C7 C14 1.508146
C7 H20 1.091045
C8 C9 1.402995
C8 C10 1.388394
C9 C12 1.499358
C9 C11 1.384682
C10 C13 1.389234
C10 H22 1.081109
C11 H23 1.082313
C11 C15 1.388402
C12 H26 1.090918
C12 H25 1.088873
C12 H24 1.089656
C13 H27 1.080975
C13 C15 1.378841

Total SCF energy

Value Units
Total Energy -1112.96994863 Eh
Nuclear Repulsion 1093.68298788 Eh
Electronic Energy -2206.65293651 Eh
One Electron Energy -3696.01569527 Eh
Two Electron Energy 1489.36275876 Eh
Potential Energy -2222.49723464 Eh
Kinetic Energy 1109.52728602 Eh
Virial Ratio 2.00310282
Dispersion correction -0.012833357 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.47484 -20.55891 0.91593
y -2.28506 1.35013 -0.93493
z 2.17516 -2.34798 -0.17283
μ [Debye] 3.35565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.96994863 Eh
Final Single Point Energy -1112.98278198
Nuclear Repulsion 1093.68298788 Eh
Dispersion correction -0.012833357 Eh

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