GENERAL INFO

Title: /COD COD_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494197
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C8H12
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C3 1.334757
C1 H2 1.090905
C1 C10 1.501805
C3 H4 1.090226
C3 C9 1.507386
C5 C7 1.334769
C5 H6 1.090225
C5 C11 1.507351
C7 C12 1.501764
C7 H8 1.090901
C9 H13 1.096740
C9 H14 1.091363
C9 C12 1.538731
C10 H19 1.099784
C10 H20 1.101666
C10 C11 1.538812
C11 H18 1.096690
C11 H17 1.091238
C12 H15 1.099721
C12 H16 1.101705

Total SCF energy

Value Units
Total Energy -311.93421670491659 Eh
Nuclear Repulsion 365.02952834513485 Eh
Electronic Energy -676.96374505005144 Eh
One Electron Energy -1142.52402781440674 Eh
Two Electron Energy 465.56028276435529 Eh
Potential Energy -622.19698082372213 Eh
Kinetic Energy 310.26276411880553 Eh
Virial Ratio 2.00538721619031

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.496354121 0.452883402 -0.043470718
y 0.492846998 -0.450055788 0.042791210
z -0.561929503 0.512826237 -0.049103267
μ [Debye] 0.199039529

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.9342167 Eh
Dispersion correction -0.00651957 Eh
Final Single Point Energy -311.93406854 Eh
Nuclear Repulsion 365.02952835 Eh
Zero point vibrational energy 0.17937397 Eh
Total enthalpy -311.74630128 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00735327 Eh
Rotational entropy 0.01331815 Eh
Translational entropy 0.01898265 Eh
Final entropy 0.03965407 Eh
Final Gibbs free energy -311.78595535 Eh

Report data Creative Commons License
This HTML file Creative Commons License