GENERAL INFO

Title: constrA0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484699
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13
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 1.389481
C1 H7 1.083742
C1 C6 1.389828
C2 H8 1.083676
C2 C3 1.387238
C3 H9 1.085102
C3 C4 1.391845
C4 C12 1.526094
C4 C5 1.392000
C5 H10 1.086020
C5 C6 1.388493
C6 H11 1.083713
C12 H13 1.088858
C12 H14 1.094978
C12 C27 1.468151
H15 C27 1.089493
C16 C17 1.424333
C16 C27 1.386650
C16 C18 1.424341
C17 C19 1.374006
C17 H20 1.084719
C18 C21 1.371491
C18 H22 1.082308
C19 C23 1.396535
C19 H24 1.082699
C21 C23 1.401257
C21 H25 1.082837
C23 H26 1.085152

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -541.41885876227173 Eh
Nuclear Repulsion 763.00865089737727 Eh
Electronic Energy -1304.42750723580571 Eh
One Electron Energy -2226.91223122364772 Eh
Two Electron Energy 922.48472398784202 Eh
Potential Energy -1080.21624620172497 Eh
Kinetic Energy 538.79738743945336 Eh
Virial Ratio 2.00486541208983

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.317015417 -0.499578445 -0.182563028
y -0.489326103 2.667150289 2.177824187
z -0.350353879 -0.113017059 -0.463370938
μ [Debye] 5.678492826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -541.41885876 Eh
Dispersion correction -0.06143229 Eh
Final Single Point Energy -541.48097662 Eh
Nuclear Repulsion 763.0086509 Eh

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