GENERAL INFO

Title: /Benzylium/DFT pOtBu_Benzylium_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197809
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 C2 1.435401
C1 C6 1.431811
C1 O14 1.282412
C2 C3 1.344669
C2 H7 1.081125
C3 C4 1.445703
C3 H8 1.083104
C4 C5 1.443646
C4 C11 1.345890
C5 C6 1.349691
C5 H9 1.083411
C6 H10 1.076272
C11 H12 1.083395
C11 H13 1.083327
O14 C15 1.504254
C15 C24 1.519088
C15 C20 1.519072
C15 C16 1.518793
C16 H17 1.089303
C16 H18 1.089196
C16 H19 1.089195
C20 H21 1.089721
C20 H23 1.089708
C20 H22 1.087860
C24 H25 1.089722
C24 H26 1.089708
C24 H27 1.087839

Total SCF energy

Value Units
Total Energy -503.19247584 Eh
Nuclear Repulsion 692.40172231 Eh
Electronic Energy -1195.59419814 Eh
One Electron Energy -2038.73346255 Eh
Two Electron Energy 843.13926440 Eh
Potential Energy -1004.00468712 Eh
Kinetic Energy 500.81221129 Eh
Virial Ratio 2.00475281
Dispersion correction -0.010275396 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.96357 -11.49266 -1.52909
y -3.40183 2.95487 -0.44697
z 0.00263 -0.00199 0.00064
μ [Debye] 4.04928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.19247584 Eh
Nuclear Repulsion 692.40172231 Eh
Zero point vibrational energy 0.23573676 Eh
Dispersion correction -0.010275396 Eh

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