GENERAL INFO

Title: SP_constrA16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484633
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O2
Calculation type: Single point
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

Total SCF energy

Value Units
Total Energy -691.97007478662590 Eh
Nuclear Repulsion 982.36927634746132 Eh
Electronic Energy -1674.33935911141543 Eh
One Electron Energy -2870.06162823269869 Eh
Two Electron Energy 1195.72226912128326 Eh
Potential Energy -1380.95623477080017 Eh
Kinetic Energy 688.98615998417415 Eh
Virial Ratio 2.00433087770953

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.837944002 -1.881765526 -0.043821525
y 7.742983256 -3.942620017 3.800363238
z 1.318449192 -1.089872236 0.228576956
μ [Debye] 9.677853241

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.97007479 Eh
Dispersion correction -0.06590108 Eh
Final Single Point Energy -692.03597587 Eh
Nuclear Repulsion 982.36927635 Eh

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