GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C5 D-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486471 |
| 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 | 1.502575 |
| C1 | H24 | 1.097821 |
| C1 | C8 | 1.537476 |
| C1 | H25 | 1.096168 |
| C2 | H26 | 1.088369 |
| C2 | C3 | 1.329806 |
| C3 | C4 | 1.505642 |
| C3 | C5 | 1.506367 |
| C4 | H32 | 1.093698 |
| C4 | H30 | 1.090378 |
| C4 | H31 | 1.094989 |
| C5 | H27 | 1.094789 |
| C5 | H87 | 1.100335 |
| C5 | C6 | 1.500155 |
| C6 | H28 | 1.086250 |
| C6 | C7 | 1.325070 |
| C7 | C8 | 1.513181 |
| C7 | H29 | 1.087170 |
| C8 | C9 | 1.532036 |
| C8 | C10 | 1.534217 |
| C9 | H36 | 1.092492 |
| C9 | H37 | 1.092876 |
| C9 | H38 | 1.092919 |
| C10 | H33 | 1.090264 |
| C10 | H34 | 1.094440 |
| C10 | H35 | 1.091412 |
| Li11 | N12 | 2.084203 |
| Li11 | C68 | 2.164522 |
| N12 | C23 | 1.456955 |
| N12 | C14 | 1.462076 |
| N12 | C13 | 1.457231 |
| C13 | H56 | 1.089796 |
| C13 | H58 | 1.089947 |
| C13 | H57 | 1.101323 |
| C14 | C15 | 1.519118 |
| C14 | H52 | 1.102591 |
| C14 | H51 | 1.094050 |
| C15 | H50 | 1.099619 |
| C15 | H49 | 1.090604 |
| C15 | N16 | 1.469234 |
| N16 | C17 | 1.462819 |
| N16 | C18 | 1.473695 |
| C17 | H61 | 1.098657 |
| C17 | H60 | 1.090875 |
| C17 | H59 | 1.086880 |
| C18 | C19 | 1.524009 |
| C18 | H47 | 1.093031 |
| C18 | H48 | 1.100820 |
| C19 | N20 | 1.455526 |
| C19 | H45 | 1.092666 |
| C19 | H46 | 1.100972 |
| N20 | C22 | 1.448040 |
| N20 | C21 | 1.448806 |
| C21 | H44 | 1.092034 |
| C21 | H43 | 1.091146 |
| C21 | H42 | 1.103643 |
| C22 | H41 | 1.090406 |
| C22 | H39 | 1.091002 |
| C22 | H40 | 1.104218 |
| C23 | H54 | 1.100304 |
| C23 | H55 | 1.089397 |
| C23 | H53 | 1.090035 |
| H62 | C71 | 1.082597 |
| C63 | C64 | 1.502286 |
| C63 | H76 | 1.091433 |
| C63 | H77 | 1.096039 |
| C63 | H78 | 1.096531 |
| C64 | C66 | 1.343752 |
| C64 | C65 | 1.501467 |
| C65 | H73 | 1.089964 |
| C65 | H74 | 1.097379 |
| C65 | H75 | 1.094755 |
| C66 | C67 | 1.446337 |
| C66 | H79 | 1.091166 |
| C67 | H80 | 1.086596 |
| C67 | C68 | 1.389206 |
| C68 | H81 | 1.090510 |
| C68 | C69 | 1.393585 |
| C69 | C70 | 1.441241 |
| C69 | C72 | 1.506939 |
| C70 | C71 | 1.343889 |
| C70 | H85 | 1.090849 |
| C71 | H86 | 1.084204 |
| C72 | H82 | 1.103188 |
| C72 | H83 | 1.096047 |
| C72 | H84 | 1.089153 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.39245344385768 | Eh |
| Nuclear Repulsion | 3716.20230163194628 | Eh |
| Electronic Energy | -5025.59476669654396 | Eh |
| One Electron Energy | -9164.21852974861577 | Eh |
| Two Electron Energy | 4138.62376305207181 | Eh |
| Potential Energy | -2612.22942379663391 | Eh |
| Kinetic Energy | 1302.83697035277623 | Eh |
| Virial Ratio | 2.00503169870080 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.033223506 | -9.163972704 | 0.869250802 |
| y | 2.648494788 | -0.385031845 | 2.263462943 |
| z | -7.911613719 | 7.221102952 | -0.690510767 |
| μ [Debye] | 6.407986474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.39245344 | Eh |
| Dispersion correction | -0.0577735 | Eh |
| Final Single Point Energy | -1309.45052327 | Eh |
| Nuclear Repulsion | 3716.20230163 | Eh |
| Zero point vibrational energy | 0.78880559 | Eh |
| Total enthalpy | -1308.61826717 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07216781 | Eh |
| Rotational entropy | 0.01757678 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.1107514 | Eh |
| Final Gibbs free energy | -1308.72901857 | Eh |
Report data
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