GENERAL INFO
| Title: | /Starting_material Neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486461 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C10H16 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.094420 |
| C1 | H14 | 1.089821 |
| C1 | C2 | 1.500830 |
| C1 | H15 | 1.094258 |
| C2 | C3 | 1.500246 |
| C2 | C4 | 1.337676 |
| C3 | H11 | 1.087638 |
| C3 | H12 | 1.094004 |
| C3 | H13 | 1.093870 |
| C4 | H17 | 1.087865 |
| C4 | C5 | 1.453172 |
| C5 | H18 | 1.084060 |
| C5 | C6 | 1.338587 |
| C6 | H19 | 1.085147 |
| C6 | C7 | 1.462525 |
| C7 | C10 | 1.504807 |
| C7 | C8 | 1.339038 |
| C8 | C9 | 1.495321 |
| C8 | H23 | 1.087586 |
| C9 | H26 | 1.093424 |
| C9 | H25 | 1.088094 |
| C9 | H24 | 1.093468 |
| C10 | H21 | 1.093087 |
| C10 | H20 | 1.089438 |
| C10 | H22 | 1.093213 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -390.68418964051483 | Eh |
| Nuclear Repulsion | 481.95962190656110 | Eh |
| Electronic Energy | -872.64380344377378 | Eh |
| One Electron Energy | -1479.92094419111322 | Eh |
| Two Electron Energy | 607.27714074733944 | Eh |
| Potential Energy | -779.07676418031315 | Eh |
| Kinetic Energy | 388.39257453979832 | Eh |
| Virial Ratio | 2.00590025466741 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.976987380 | 0.908968336 | -0.068019044 |
| y | 0.871139732 | -0.797468949 | 0.073670783 |
| z | -1.685835426 | 1.540095745 | -0.145739681 |
| μ [Debye] | 0.449647079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -390.68418964 | Eh |
| Dispersion correction | -0.00730131 | Eh |
| Final Single Point Energy | -390.69275991 | Eh |
| Nuclear Repulsion | 481.95962191 | Eh |
| Zero point vibrational energy | 0.23260559 | Eh |
| Total enthalpy | -390.44639198 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01778902 | Eh |
| Rotational entropy | 0.01457005 | Eh |
| Translational entropy | 0.0193092 | Eh |
| Final entropy | 0.05166827 | Eh |
| Final Gibbs free energy | -390.49806025 | Eh |
Report data
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