GENERAL INFO

Title: SP_A6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484572
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15O
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 1.421367
C1 O27 1.308313
C1 C6 1.418665
C2 C3 1.354736
C2 H7 1.082553
C3 C4 1.433902
C3 H8 1.085396
C4 C5 1.428536
C4 C11 1.564604
C4 C26 1.625986
C5 H9 1.084404
C5 C6 1.360536
C6 H10 1.080508
C11 H13 1.081994
C11 H12 1.081705
C11 C26 1.445150
H14 C26 1.084147
C15 C26 1.487071
C15 C17 1.391844
C15 C16 1.394913
C16 H19 1.085663
C16 C18 1.385369
C17 H21 1.084193
C17 C20 1.389728
C18 C22 1.391460
C18 H23 1.083753
C20 C22 1.387866
C20 H24 1.083748
C22 H25 1.083807
O27 C28 1.444256
C28 H29 1.090754
C28 H31 1.086124
C28 H30 1.090794

Total SCF energy

Value Units
Total Energy -656.04678155240993 Eh
Nuclear Repulsion 1012.81650053404064 Eh
Electronic Energy -1668.86327755026286 Eh
One Electron Energy -2879.15412007247323 Eh
Two Electron Energy 1210.29084252221037 Eh
Potential Energy -1309.14526520328309 Eh
Kinetic Energy 653.09848365087316 Eh
Virial Ratio 2.00451432360562

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -2.356249289 2.467191526 0.110942236
y -0.956046341 -0.583030543 -1.539076884
z 2.056575954 -1.643201136 0.413374818
μ [Debye] 4.060473240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -656.04678155 Eh
Dispersion correction -0.06971425 Eh
Final Single Point Energy -656.1164958 Eh
Nuclear Repulsion 1012.81650053 Eh

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