GENERAL INFO

Title: mcpb_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377798
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 1.730231
O2 C6 1.408462
O2 C8 1.348756
O3 H28 0.966262
O3 C14 1.339251
O4 C14 1.199245
C5 C6 1.514251
C5 H16 1.093195
C5 H17 1.091156
C5 C7 1.530203
C6 H18 1.097087
C6 H19 1.098057
C7 H21 1.090294
C7 H20 1.092436
C7 C14 1.504739
C8 C10 1.388391
C8 C9 1.402383
C9 C11 1.384251
C9 C12 1.498742
C10 C13 1.389251
C10 H22 1.081081
C11 H23 1.082303
C11 C15 1.388486
C12 H24 1.091112
C12 H26 1.090528
C12 H25 1.088697
C13 C15 1.378944
C13 H27 1.080978

Total SCF energy

Value Units
Total Energy -1112.97156379 Eh
Nuclear Repulsion 1033.47577718 Eh
Electronic Energy -2146.44734096 Eh
One Electron Energy -3575.31039019 Eh
Two Electron Energy 1428.86304923 Eh
Potential Energy -2222.50158663 Eh
Kinetic Energy 1109.53002284 Eh
Virial Ratio 2.00310180
Dispersion correction -0.010957062 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.36199 -17.64999 0.71200
y 2.45172 -2.58216 -0.13044
z 0.04497 0.50523 0.55019
μ [Debye] 2.31103

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.97156379 Eh
Final Single Point Energy -1112.98252085
Nuclear Repulsion 1033.47577718 Eh
Dispersion correction -0.010957062 Eh

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