GENERAL INFO

Title: SP_constrB11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484652
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
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 C6 1.397016
C1 H26 1.086663
C1 C2 1.399792
C2 C3 1.381728
C2 O27 1.347382
C3 H7 1.084183
C3 C4 1.418893
C4 C5 1.420940
C4 C10 1.390407
C5 C6 1.373477
C5 H8 1.081291
C6 H9 1.082902
C10 H11 1.089452
C10 C25 1.466492
H12 C25 1.094992
H13 C25 1.088658
C14 C16 1.391917
C14 C25 1.526621
C14 C15 1.391935
C15 C17 1.388521
C15 H18 1.085968
C16 H20 1.085064
C16 C19 1.387111
C17 C21 1.389780
C17 H22 1.083695
C19 C21 1.389564
C19 H23 1.083669
C21 H24 1.083745
O27 H28 0.964200

Total SCF energy

Value Units
Total Energy -616.70215104716374 Eh
Nuclear Repulsion 867.97844236598314 Eh
Electronic Energy -1484.68060760976778 Eh
One Electron Energy -2538.85926445242922 Eh
Two Electron Energy 1054.17865684266144 Eh
Potential Energy -1230.68566359865144 Eh
Kinetic Energy 613.98351255148771 Eh
Virial Ratio 2.00442786889240

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.667629235 -1.120617166 0.547012070
y 4.243315451 -6.062831052 -1.819515600
z -1.235264965 1.009055584 -0.226209380
μ [Debye] 4.863430029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.70215105 Eh
Dispersion correction -0.06362429 Eh
Final Single Point Energy -616.76577534 Eh
Nuclear Repulsion 867.97844237 Eh

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