GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C5 C-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486470 |
| Program: | Orca 6.1.0 - 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 | C2 | 1.521256 |
| C1 | H24 | 1.097416 |
| C1 | H25 | 1.100541 |
| C1 | C8 | 1.543559 |
| C2 | C3 | 1.430306 |
| C2 | H26 | 1.101894 |
| C3 | C4 | 1.512242 |
| C3 | C5 | 1.367756 |
| C4 | H31 | 1.095261 |
| C4 | H30 | 1.093993 |
| C4 | H32 | 1.089811 |
| C5 | C6 | 1.446171 |
| C5 | H27 | 1.085459 |
| C6 | H28 | 1.088599 |
| C6 | C7 | 1.341514 |
| C7 | H29 | 1.088717 |
| C7 | C8 | 1.506379 |
| C8 | C9 | 1.537091 |
| C8 | C10 | 1.529970 |
| C9 | H37 | 1.094399 |
| C9 | H38 | 1.092352 |
| C9 | H36 | 1.093407 |
| C10 | H33 | 1.091671 |
| C10 | H35 | 1.093630 |
| C10 | H34 | 1.094508 |
| Li11 | C2 | 2.158599 |
| Li11 | N16 | 2.256085 |
| N12 | C23 | 1.459352 |
| N12 | C14 | 1.464310 |
| N12 | C13 | 1.463068 |
| C13 | H58 | 1.087267 |
| C13 | H56 | 1.088987 |
| C13 | H57 | 1.100599 |
| C14 | H52 | 1.102608 |
| C14 | H51 | 1.093242 |
| C14 | C15 | 1.516022 |
| C15 | H50 | 1.098366 |
| C15 | H49 | 1.090003 |
| C15 | N16 | 1.470464 |
| N16 | C17 | 1.464589 |
| N16 | C18 | 1.472238 |
| C17 | H61 | 1.099541 |
| C17 | H59 | 1.087169 |
| C17 | H60 | 1.090491 |
| C18 | H48 | 1.101362 |
| C18 | H47 | 1.092426 |
| C18 | C19 | 1.521143 |
| C19 | H46 | 1.103475 |
| C19 | H45 | 1.088031 |
| C19 | N20 | 1.450814 |
| N20 | C22 | 1.446228 |
| N20 | C21 | 1.447945 |
| C21 | H42 | 1.104119 |
| C21 | H43 | 1.091380 |
| C21 | H44 | 1.091095 |
| C22 | H41 | 1.090646 |
| C22 | H40 | 1.103431 |
| C22 | H39 | 1.091617 |
| C23 | H54 | 1.100303 |
| C23 | H55 | 1.088923 |
| C23 | H53 | 1.090077 |
| H62 | C71 | 1.094447 |
| C63 | C64 | 1.500709 |
| C63 | H78 | 1.094280 |
| C63 | H77 | 1.094092 |
| C63 | H76 | 1.090060 |
| C64 | C66 | 1.338300 |
| C64 | C65 | 1.500064 |
| C65 | H75 | 1.093714 |
| C65 | H74 | 1.094120 |
| C65 | H73 | 1.087688 |
| C66 | C67 | 1.453698 |
| C66 | H79 | 1.088959 |
| C67 | C68 | 1.337641 |
| C67 | H80 | 1.083371 |
| C68 | H81 | 1.086587 |
| C68 | C69 | 1.461701 |
| C69 | C70 | 1.342604 |
| C69 | C72 | 1.501228 |
| C70 | C71 | 1.489187 |
| C70 | H85 | 1.091025 |
| C71 | H87 | 1.092862 |
| C71 | H86 | 1.087895 |
| C72 | H82 | 1.086572 |
| C72 | H83 | 1.092950 |
| C72 | H84 | 1.093337 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.37574399922755 | Eh |
| Nuclear Repulsion | 3786.32071683966933 | Eh |
| Electronic Energy | -5095.69646048773029 | Eh |
| One Electron Energy | -9304.63197326883528 | Eh |
| Two Electron Energy | 4208.93551278110499 | Eh |
| Potential Energy | -2612.31032148029135 | Eh |
| Kinetic Energy | 1302.93457748106380 | Eh |
| Virial Ratio | 2.00494358399070 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.571580670 | -6.548327609 | 4.023253061 |
| y | -1.380728973 | 0.927729836 | -0.452999137 |
| z | -6.081348841 | 6.710676243 | 0.629327402 |
| μ [Debye] | 10.414496260 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.375744 | Eh |
| Dispersion correction | -0.05962094 | Eh |
| Final Single Point Energy | -1309.44494765 | Eh |
| Nuclear Repulsion | 3786.32071684 | Eh |
| Zero point vibrational energy | 0.7886593 | Eh |
| Total enthalpy | -1308.61252199 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07261934 | Eh |
| Rotational entropy | 0.01751929 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.11114543 | Eh |
| Final Gibbs free energy | -1308.72366743 | Eh |
Report data
This HTML file
