GENERAL INFO

Title: constrA16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484707
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 1.385947
C1 C6 1.404946
C1 O26 1.346831
C2 H7 1.083178
C2 C3 1.387716
C3 H8 1.084568
C3 C4 1.388427
C4 C10 1.522409
C4 C5 1.398351
C5 H9 1.087011
C5 C6 1.381031
C6 O28 1.365905
C10 C25 1.467378
C10 H11 1.089002
C10 H12 1.094966
H13 C25 1.089414
C14 C25 1.389084
C14 C15 1.423062
C14 C16 1.423153
C15 H18 1.084715
C15 C17 1.374794
C16 H20 1.082353
C16 C19 1.371959
C17 C21 1.395893
C17 H22 1.082734
C19 C21 1.401086
C19 H23 1.082891
C21 H24 1.085092
O26 H27 0.966628
O28 H29 0.961837

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -691.94307307370013 Eh
Nuclear Repulsion 979.92301160127886 Eh
Electronic Energy -1671.86606196704929 Eh
One Electron Energy -2865.22162330030460 Eh
Two Electron Energy 1193.35556133325531 Eh
Potential Energy -1380.83204129172555 Eh
Kinetic Energy 688.88896821802541 Eh
Virial Ratio 2.00443337750578

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.837944002 -1.924174759 -0.086230757
y 7.742983256 -3.952291207 3.790692049
z 1.318449192 -1.088976327 0.229472864
μ [Debye] 9.655299908

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.94307307 Eh
Dispersion correction -0.06590108 Eh
Final Single Point Energy -692.01004327 Eh
Nuclear Repulsion 979.9230116 Eh

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