GENERAL INFO

Title: /Proton_Transfer_Transition_States/DFT 4-tertbutoxybenzylium_Ei_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197780
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C11H15O
Calculation type: Geometry optimization TS
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 1.456766
C1 C2 1.456111
C1 O14 1.240739
C2 C3 1.339415
C2 H7 1.081768
C3 C4 1.454164
C3 H8 1.083682
C4 C5 1.453849
C4 C11 1.339899
C5 C6 1.339653
C5 H9 1.083711
C6 H10 1.082451
C11 H13 1.082890
C11 H12 1.082876
C15 C24 1.471836
C15 C20 1.471589
C15 C16 1.405193
C16 H19 1.188339
C16 H17 1.085909
C16 H18 1.085233
C20 H23 1.098829
C20 H22 1.088878
C20 H21 1.087402
C24 H27 1.097631
C24 H26 1.090782
C24 H25 1.086205

Total SCF energy

Value Units
Total Energy -503.15039372 Eh
Nuclear Repulsion 645.89315411 Eh
Electronic Energy -1149.04354783 Eh
One Electron Energy -1947.32109841 Eh
Two Electron Energy 798.27755058 Eh
Potential Energy -1003.96555929 Eh
Kinetic Energy 500.81516557 Eh
Virial Ratio 2.00466285
Dispersion correction -0.008626719 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.75408 -10.77301 1.98107
y -1.28128 1.15482 -0.12646
z 0.53069 -0.60013 -0.06943
μ [Debye] 5.04881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.15039372 Eh
Nuclear Repulsion 645.89315411 Eh
Zero point vibrational energy 0.22843444 Eh
Dispersion correction -0.008626719 Eh

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