GENERAL INFO

Title: mcpb_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377805
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 1.730739
O2 C6 1.415141
O2 C8 1.349509
O3 H28 0.966247
O3 C14 1.333991
O4 C14 1.202118
C5 H16 1.092373
C5 C7 1.522010
C5 C6 1.521159
C5 H17 1.092369
C6 H18 1.090416
C6 H19 1.091222
C7 H20 1.092913
C7 H21 1.094675
C7 C14 1.504833
C8 C10 1.389787
C8 C9 1.403496
C9 C11 1.385035
C9 C12 1.498910
C10 C13 1.388586
C10 H22 1.080532
C11 H23 1.082337
C11 C15 1.387304
C12 H25 1.090739
C12 H26 1.090600
C12 H24 1.088782
C13 C15 1.379373
C13 H27 1.081037

Total SCF energy

Value Units
Total Energy -1112.96975352 Eh
Nuclear Repulsion 1100.79808178 Eh
Electronic Energy -2213.76783531 Eh
One Electron Energy -3710.26342660 Eh
Two Electron Energy 1496.49559129 Eh
Potential Energy -2222.49713085 Eh
Kinetic Energy 1109.52737733 Eh
Virial Ratio 2.00310256
Dispersion correction -0.013233572 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.87730 -16.93173 0.94558
y -4.10340 3.59508 -0.50832
z 9.72679 -9.58136 0.14543
μ [Debye] 2.75367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.96975352 Eh
Final Single Point Energy -1112.98298709
Nuclear Repulsion 1100.79808178 Eh
Dispersion correction -0.013233572 Eh

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