GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C5 CTS-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486469 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C29H54LiN3 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.095816 |
| C1 | H25 | 1.095351 |
| C1 | C8 | 1.546238 |
| C1 | C2 | 1.507377 |
| C2 | H26 | 1.088603 |
| C2 | C3 | 1.357011 |
| C3 | C4 | 1.508036 |
| C3 | C5 | 1.445273 |
| C4 | H32 | 1.092350 |
| C4 | H30 | 1.088728 |
| C4 | H31 | 1.094398 |
| C5 | H87 | 1.408319 |
| C5 | H27 | 1.089364 |
| C5 | C6 | 1.460653 |
| C6 | H28 | 1.087345 |
| C6 | C7 | 1.336847 |
| C7 | H29 | 1.086223 |
| C7 | C8 | 1.509462 |
| C8 | C9 | 1.530694 |
| C8 | C10 | 1.529367 |
| C9 | H38 | 1.092719 |
| C9 | H36 | 1.092501 |
| C9 | H37 | 1.094328 |
| C10 | H33 | 1.091130 |
| C10 | H35 | 1.091910 |
| C10 | H34 | 1.094127 |
| N12 | C23 | 1.461959 |
| N12 | C14 | 1.467274 |
| N12 | C13 | 1.462336 |
| C13 | H58 | 1.087516 |
| C13 | H56 | 1.088685 |
| C13 | H57 | 1.100263 |
| C14 | H52 | 1.102175 |
| C14 | H51 | 1.092109 |
| C14 | C15 | 1.514865 |
| C15 | H50 | 1.097104 |
| C15 | H49 | 1.089909 |
| C15 | N16 | 1.474058 |
| N16 | C17 | 1.464056 |
| N16 | C18 | 1.475824 |
| C17 | H61 | 1.099261 |
| C17 | H60 | 1.090558 |
| C17 | H59 | 1.087713 |
| C18 | H48 | 1.100973 |
| C18 | H47 | 1.091717 |
| C18 | C19 | 1.522108 |
| C19 | H45 | 1.090250 |
| C19 | H46 | 1.102175 |
| C19 | N20 | 1.451090 |
| N20 | C21 | 1.448228 |
| N20 | C22 | 1.447621 |
| C21 | H44 | 1.091365 |
| C21 | H42 | 1.103993 |
| C21 | H43 | 1.091179 |
| C22 | H41 | 1.090206 |
| C22 | H40 | 1.103165 |
| C22 | H39 | 1.091329 |
| C23 | H54 | 1.099870 |
| C23 | H55 | 1.088110 |
| C23 | H53 | 1.089870 |
| H62 | C71 | 1.088232 |
| C63 | C64 | 1.501485 |
| C63 | H78 | 1.095018 |
| C63 | H77 | 1.094995 |
| C63 | H76 | 1.090659 |
| C64 | C66 | 1.340398 |
| C64 | C65 | 1.500566 |
| C65 | H75 | 1.094639 |
| C65 | H74 | 1.094712 |
| C65 | H73 | 1.087891 |
| C66 | C67 | 1.450726 |
| C66 | H79 | 1.090645 |
| C67 | C68 | 1.350887 |
| C67 | H80 | 1.083764 |
| C68 | H81 | 1.088679 |
| C68 | C69 | 1.438316 |
| C69 | C70 | 1.379979 |
| C69 | C72 | 1.503640 |
| C70 | C71 | 1.418633 |
| C70 | H85 | 1.092740 |
| C71 | H87 | 1.431770 |
| C71 | H86 | 1.087599 |
| C72 | H82 | 1.089002 |
| C72 | H84 | 1.096019 |
| C72 | H83 | 1.092933 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.33400347914016 | Eh |
| Nuclear Repulsion | 3770.01047242579170 | Eh |
| Electronic Energy | -5079.34446193660915 | Eh |
| One Electron Energy | -9272.05707670672928 | Eh |
| Two Electron Energy | 4192.71261477012013 | Eh |
| Potential Energy | -2612.48995931586251 | Eh |
| Kinetic Energy | 1303.15595583672211 | Eh |
| Virial Ratio | 2.00474083521220 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.691001763 | -8.533686066 | 2.157315697 |
| y | -0.696719671 | 2.302355868 | 1.605636197 |
| z | -5.275254339 | 5.668520279 | 0.393265940 |
| μ [Debye] | 6.908238830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.33400348 | Eh |
| Dispersion correction | -0.06187754 | Eh |
| Final Single Point Energy | -1309.40674342 | Eh |
| Nuclear Repulsion | 3770.01047243 | Eh |
| Zero point vibrational energy | 0.78461324 | Eh |
| Total enthalpy | -1308.57975597 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06884093 | Eh |
| Rotational entropy | 0.01747025 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.10731798 | Eh |
| Final Gibbs free energy | -1308.68707395 | Eh |
Report data
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