GENERAL INFO

Title: constrB16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484731
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O2
Calculation type: Geometry optimization Restricted
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.404288
C1 C6 1.433326
C1 O26 1.309913
C2 C3 1.362956
C2 H7 1.082491
C3 H8 1.084220
C3 C4 1.432011
C4 C10 1.370302
C4 C5 1.437076
C5 C6 1.354888
C5 H9 1.083260
C6 O28 1.356141
C10 C25 1.478255
C10 H11 1.088388
H12 C25 1.094284
H13 C25 1.089568
C14 C25 1.523478
C14 C16 1.391203
C14 C15 1.392076
C15 C17 1.388198
C15 H18 1.086259
C16 H20 1.085203
C16 C19 1.388155
C17 H22 1.083859
C17 C21 1.390072
C19 H23 1.083781
C19 C21 1.388721
C21 H24 1.083765
O26 H27 0.972931
O28 H29 0.963797

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -691.96053320633052 Eh
Nuclear Repulsion 977.55328680201819 Eh
Electronic Energy -1669.51382998989766 Eh
One Electron Energy -2859.94315354339096 Eh
Two Electron Energy 1190.42932355349330 Eh
Potential Energy -1380.85858535190641 Eh
Kinetic Energy 688.89805214557589 Eh
Virial Ratio 2.00444547789214

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.752889271 -0.520780787 0.232108484
y 8.972882617 -10.490749685 -1.517867068
z -1.140211566 0.528005667 -0.612205899
μ [Debye] 4.201731903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.96053321 Eh
Dispersion correction -0.06596667 Eh
Final Single Point Energy -692.02737176 Eh
Nuclear Repulsion 977.5532868 Eh

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