GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C3/Gas phase A-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486459 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C29H54LiN3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.095701 |
| C1 | C2 | 1.500621 |
| C1 | C8 | 1.555335 |
| C1 | H24 | 1.095999 |
| C2 | H26 | 1.086721 |
| C2 | C3 | 1.353190 |
| C3 | C5 | 1.438856 |
| C3 | C4 | 1.512382 |
| C4 | H30 | 1.093868 |
| C4 | H31 | 1.091278 |
| C4 | H32 | 1.095717 |
| C5 | H27 | 1.087326 |
| C5 | C6 | 1.423425 |
| C6 | C7 | 1.362610 |
| C6 | H28 | 1.090316 |
| C7 | H29 | 1.087808 |
| C7 | C8 | 1.508062 |
| C8 | C9 | 1.532779 |
| C8 | C10 | 1.531714 |
| C9 | H36 | 1.094069 |
| C9 | H38 | 1.092629 |
| C9 | H37 | 1.094245 |
| C10 | H35 | 1.093838 |
| C10 | H34 | 1.095098 |
| C10 | H33 | 1.089713 |
| Li11 | C5 | 2.251903 |
| N12 | C13 | 1.458506 |
| N12 | C14 | 1.457663 |
| N12 | C23 | 1.455763 |
| C13 | H57 | 1.101561 |
| C13 | H56 | 1.089550 |
| C13 | H58 | 1.087687 |
| C14 | C15 | 1.521370 |
| C14 | H52 | 1.102573 |
| C14 | H51 | 1.092562 |
| C15 | H50 | 1.101197 |
| C15 | H49 | 1.091040 |
| C15 | N16 | 1.460577 |
| N16 | C17 | 1.457250 |
| N16 | C18 | 1.462096 |
| C17 | H61 | 1.101041 |
| C17 | H60 | 1.089596 |
| C17 | H59 | 1.089583 |
| C18 | C19 | 1.518185 |
| C18 | H47 | 1.090325 |
| C18 | H48 | 1.100710 |
| C19 | H45 | 1.092294 |
| C19 | H46 | 1.103324 |
| C19 | N20 | 1.460445 |
| N20 | C21 | 1.455917 |
| N20 | C22 | 1.461342 |
| C21 | H42 | 1.102646 |
| C21 | H44 | 1.089244 |
| C21 | H43 | 1.089500 |
| C22 | H41 | 1.087395 |
| C22 | H40 | 1.101709 |
| C22 | H39 | 1.089168 |
| C23 | H55 | 1.091032 |
| C23 | H53 | 1.090415 |
| C23 | H54 | 1.102364 |
| C62 | H77 | 1.094166 |
| C62 | C63 | 1.500745 |
| C62 | H75 | 1.090183 |
| C62 | H76 | 1.095026 |
| C63 | C65 | 1.338129 |
| C63 | C64 | 1.500249 |
| C64 | H74 | 1.093832 |
| C64 | H73 | 1.094051 |
| C64 | H72 | 1.087647 |
| C65 | H78 | 1.088398 |
| C65 | C66 | 1.453451 |
| C66 | C67 | 1.338297 |
| C66 | H79 | 1.083693 |
| C67 | H80 | 1.085759 |
| C67 | C68 | 1.462924 |
| C68 | C71 | 1.504686 |
| C68 | C69 | 1.339077 |
| C69 | H84 | 1.087275 |
| C69 | C70 | 1.495147 |
| C70 | H85 | 1.093416 |
| C70 | H86 | 1.088607 |
| C70 | H87 | 1.093578 |
| C71 | H83 | 1.093182 |
| C71 | H81 | 1.089327 |
| C71 | H82 | 1.093081 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.40626189542218 | Eh |
| Nuclear Repulsion | 3807.15453251901181 | Eh |
| Electronic Energy | -5116.56080195268078 | Eh |
| One Electron Energy | -9347.23516336960711 | Eh |
| Two Electron Energy | 4230.67436141692633 | Eh |
| Potential Energy | -2612.24906102772457 | Eh |
| Kinetic Energy | 1302.84279913230239 | Eh |
| Virial Ratio | 2.00503780100523 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.316436051 | -3.945526795 | 3.370909256 |
| y | -3.121104974 | 3.948617621 | 0.827512647 |
| z | -1.500646013 | 1.079063523 | -0.421582490 |
| μ [Debye] | 8.887406136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.4062619 | Eh |
| Dispersion correction | -0.06095396 | Eh |
| Final Single Point Energy | -1309.46951804 | Eh |
| Nuclear Repulsion | 3807.15453252 | Eh |
| Zero point vibrational energy | 0.78939288 | Eh |
| Total enthalpy | -1308.63690255 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07141848 | Eh |
| Rotational entropy | 0.0174506 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.10987588 | Eh |
| Final Gibbs free energy | -1308.74677843 | Eh |
Report data
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