GENERAL INFO

Title: constrB5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484743
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
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 1.413217
C1 O27 1.317344
C1 C6 1.417920
C2 C3 1.358745
C2 H7 1.082534
C3 H8 1.084683
C3 C4 1.435473
C4 C11 1.371692
C4 C5 1.433203
C5 C6 1.359036
C5 H9 1.082355
C6 H10 1.084731
C11 H12 1.088997
C11 C26 1.476999
H13 C26 1.094434
H14 C26 1.089294
C15 C26 1.523723
C15 C17 1.391328
C15 C16 1.391950
C16 H19 1.086229
C16 C18 1.388277
C17 H21 1.085237
C17 C20 1.387988
C18 H23 1.083835
C18 C22 1.390012
C20 C22 1.388849
C20 H24 1.083752
C22 H25 1.083764
O27 H28 0.967759

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -616.69707823716351 Eh
Nuclear Repulsion 860.48880404643910 Eh
Electronic Energy -1477.18590653551200 Eh
One Electron Energy -2523.96100004627351 Eh
Two Electron Energy 1046.77509351076151 Eh
Potential Energy -1230.55065418682966 Eh
Kinetic Energy 613.85357594966615 Eh
Virial Ratio 2.00463221588813

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.680661900 -0.381911750 0.298750150
y 5.366894738 -7.622350372 -2.255455634
z -1.163815623 0.725549452 -0.438266171
μ [Debye] 5.889302087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.69707824 Eh
Dispersion correction -0.06352825 Eh
Final Single Point Energy -616.76140361 Eh
Nuclear Repulsion 860.48880405 Eh

Report data Creative Commons License
This HTML file Creative Commons License