GENERAL INFO

Title: constrA6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484720
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15O
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 1.401702
C1 O27 1.344158
C1 C6 1.396099
C2 C3 1.376510
C2 H7 1.083195
C3 C4 1.398342
C3 H8 1.085204
C4 C11 1.522011
C4 C5 1.388935
C5 H9 1.086161
C5 C6 1.389076
C6 H10 1.081074
C11 C26 1.466022
C11 H12 1.089154
C11 H13 1.094843
H14 C26 1.089342
C15 C17 1.422772
C15 C26 1.389799
C15 C16 1.422714
C16 H19 1.084707
C16 C18 1.374683
C17 H21 1.082308
C17 C20 1.372306
C18 H23 1.082727
C18 C22 1.396057
C20 H24 1.082863
C20 C22 1.400540
C22 H25 1.085066
O27 C28 1.425879
C28 H29 1.093599
C28 H31 1.087453
C28 H30 1.093688

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -656.01478784853498 Eh
Nuclear Repulsion 965.09633585209178 Eh
Electronic Energy -1621.11112467225803 Eh
One Electron Energy -2784.60201440413175 Eh
Two Electron Energy 1163.49088973187372 Eh
Potential Energy -1308.95980266083006 Eh
Kinetic Energy 652.94501481229497 Eh
Virial Ratio 2.00470142656212

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -2.780682423 2.512977857 -0.267704566
y -0.782770538 3.940095159 3.157324621
z 1.071959979 -1.171500080 -0.099540101
μ [Debye] 8.058049988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -656.01478785 Eh
Dispersion correction -0.06836038 Eh
Final Single Point Energy -656.08423127 Eh
Nuclear Repulsion 965.09633585 Eh

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