GENERAL INFO

Title: constrB6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484744
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 1.420939
C1 O27 1.306831
C1 C6 1.421854
C2 C3 1.354929
C2 H7 1.082597
C3 H8 1.084656
C3 C4 1.437853
C4 C11 1.369151
C4 C5 1.433232
C5 H9 1.082556
C5 C6 1.359864
C6 H10 1.080641
C11 H12 1.088972
C11 C26 1.478935
H13 C26 1.094391
H14 C26 1.089293
C15 C17 1.391275
C15 C26 1.523179
C15 C16 1.391909
C16 C18 1.388265
C16 H19 1.086235
C17 C20 1.388147
C17 H21 1.085264
C18 H23 1.083874
C18 C22 1.390057
C20 H24 1.083780
C20 C22 1.388682
C22 H25 1.083782
O27 C28 1.445044
C28 H29 1.090678
C28 H31 1.086073
C28 H30 1.090680

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -656.03268786472086 Eh
Nuclear Repulsion 961.99925440612355 Eh
Electronic Energy -1618.03196896007876 Eh
One Electron Energy -2778.03805202286640 Eh
Two Electron Energy 1160.00608306278764 Eh
Potential Energy -1308.98838876971058 Eh
Kinetic Energy 652.95570090498973 Eh
Virial Ratio 2.00471239772540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.888995459 2.151466155 0.262470696
y -0.829523122 -1.395653560 -2.225176682
z -2.654173197 2.235024383 -0.419148814
μ [Debye] 5.793954730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -656.03268786 Eh
Dispersion correction -0.06819202 Eh
Final Single Point Energy -656.10191429 Eh
Nuclear Repulsion 961.99925441 Eh

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