GENERAL INFO

Title: /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197831
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C10H13O
Calculation type: Geometry optimization Minimum
Method: DFT ( WB97X-D3 )

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 1.426886
C1 C2 1.425376
C1 O11 1.290904
C2 C3 1.348104
C2 H7 1.081163
C3 C4 1.445542
C3 H8 1.083160
C4 C5 1.444598
C4 C13 1.347014
C5 C6 1.349257
C5 H9 1.083248
C6 H10 1.081711
O11 H12 0.989519
C13 H15 1.083464
C13 H14 1.083455
C16 C19 1.332395
C16 H17 1.085281
C16 H18 1.083837
C19 C20 1.493396
C19 H24 1.088140
C20 H23 1.092078
C20 H21 1.091660
C20 H22 1.089423

Total SCF energy

Value Units
Total Energy -463.85168624 Eh
Nuclear Repulsion 552.39304234 Eh
Electronic Energy -1016.24472858 Eh
One Electron Energy -1707.97612922 Eh
Two Electron Energy 691.73140063 Eh
Potential Energy -925.58890605 Eh
Kinetic Energy 461.73721981 Eh
Virial Ratio 2.00457937
Dispersion correction -0.007568932 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.88288 10.82854 1.94566
y -2.16642 1.65957 -0.50685
z -1.20458 0.98363 -0.22095
μ [Debye] 5.14129

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.85168624 Eh
Final Single Point Energy -463.85929548
Nuclear Repulsion 552.39304234 Eh
Zero point vibrational energy 0.20473577 Eh
Dispersion correction -0.007568932 Eh

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