GENERAL INFO

Title: /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197829
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 1.427673
C1 C2 1.426474
C1 O11 1.289192
C2 C3 1.347697
C2 H7 1.081181
C3 C4 1.445620
C3 H8 1.083184
C4 C5 1.444706
C4 C13 1.346798
C5 C6 1.349049
C5 H9 1.083271
C6 H10 1.081470
O11 H12 0.996016
C13 H15 1.083469
C13 H14 1.083437
C16 C19 1.338193
C16 H17 1.084973
C16 H18 1.084973
C19 C20 1.498740
C19 C24 1.498739
C20 H22 1.092439
C20 H21 1.092013
C20 H23 1.088670
C24 H25 1.092439
C24 H26 1.092014
C24 H27 1.088670

Total SCF energy

Value Units
Total Energy -503.17705085 Eh
Nuclear Repulsion 641.65318728 Eh
Electronic Energy -1144.83023813 Eh
One Electron Energy -1937.72455337 Eh
Two Electron Energy 792.89431524 Eh
Potential Energy -1004.02210429 Eh
Kinetic Energy 500.84505344 Eh
Virial Ratio 2.00465613
Dispersion correction -0.009048615 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.18397 14.56192 2.37795
y -1.74699 1.45642 -0.29057
z -0.00008 0.00007 -0.00001
μ [Debye] 6.08922

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.17705085 Eh
Nuclear Repulsion 641.65318728 Eh
Zero point vibrational energy 0.23307255 Eh
Dispersion correction -0.009048615 Eh

Report data Creative Commons License
This HTML file Creative Commons License