GENERAL INFO

Title: /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197828
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C11H15O
Calculation type: Geometry optimization Minimum
Method:

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 1.427757
C1 C2 1.426021
C1 O11 1.289135
C2 C3 1.347777
C2 H7 1.081155
C3 C4 1.445696
C3 H8 1.083157
C4 C5 1.444956
C4 C13 1.346732
C5 C6 1.348823
C5 H9 1.083247
C6 H10 1.081901
O11 H12 0.994786
C13 H15 1.083425
C13 H14 1.083421
C16 C19 1.337202
C16 H18 1.084519
C16 H17 1.084345
C19 C24 1.500165
C19 C20 1.499771
C20 H21 1.092705
C20 H22 1.091932
C20 H23 1.088571
C24 H26 1.093434
C24 H25 1.091783
C24 H27 1.089636

Total SCF energy

Value Units
Total Energy -503.17633408 Eh
Nuclear Repulsion 651.91415819 Eh
Electronic Energy -1155.09049227 Eh
One Electron Energy -1958.02413666 Eh
Two Electron Energy 802.93364439 Eh
Potential Energy -1004.02360380 Eh
Kinetic Energy 500.84726972 Eh
Virial Ratio 2.00465025
Dispersion correction -0.009675816 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.84165 -13.06640 -2.22475
y 3.99507 -3.42305 0.57203
z -1.70191 1.54068 -0.16123
μ [Debye] 5.85316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.17633408 Eh
Nuclear Repulsion 651.91415819 Eh
Zero point vibrational energy 0.23310012 Eh
Dispersion correction -0.009675816 Eh

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