GENERAL INFO

Title: mcpb_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377795
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 1.730834
O2 C6 1.408328
O2 C8 1.349695
O3 H28 0.966552
O3 C14 1.340682
O4 C14 1.199194
C5 H17 1.091988
C5 C6 1.517984
C5 H16 1.091260
C5 C7 1.529427
C6 H19 1.096693
C6 H18 1.096939
C7 H20 1.094368
C7 H21 1.087808
C7 C14 1.505401
C8 C9 1.401481
C8 C10 1.387893
C9 C12 1.498667
C9 C11 1.384725
C10 C13 1.389118
C10 H22 1.081625
C11 H23 1.082290
C11 C15 1.388382
C12 H25 1.090942
C12 H24 1.088790
C12 H26 1.091438
C13 H27 1.081004
C13 C15 1.379335

Total SCF energy

Value Units
Total Energy -1112.97008934 Eh
Nuclear Repulsion 1081.73494651 Eh
Electronic Energy -2194.70503585 Eh
One Electron Energy -3672.20802107 Eh
Two Electron Energy 1477.50298522 Eh
Potential Energy -2222.49701343 Eh
Kinetic Energy 1109.52692409 Eh
Virial Ratio 2.00310327
Dispersion correction -0.012492567 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.93068 -20.52248 1.40820
y -2.00204 1.08371 -0.91833
z 3.51421 -3.59262 -0.07842
μ [Debye] 4.27787

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.97008934 Eh
Final Single Point Energy -1112.98258191
Nuclear Repulsion 1081.73494651 Eh
Dispersion correction -0.012492567 Eh

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