GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C7 ETS-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486464 |
| 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 | H41 | 1.094821 |
| C1 | H42 | 1.090163 |
| C1 | C2 | 1.507154 |
| C1 | H40 | 1.094745 |
| C2 | C3 | 1.456492 |
| C2 | C8 | 1.340358 |
| C3 | H37 | 1.093685 |
| C3 | C4 | 1.372156 |
| C4 | H38 | 1.088329 |
| C4 | C5 | 1.430355 |
| C5 | H87 | 1.377687 |
| C5 | H39 | 1.093604 |
| C5 | C6 | 1.532079 |
| C6 | C9 | 1.553709 |
| C6 | C10 | 1.531774 |
| C6 | C7 | 1.531976 |
| C7 | H47 | 1.093329 |
| C7 | H46 | 1.092517 |
| C7 | H48 | 1.093223 |
| C8 | H36 | 1.086552 |
| C8 | C9 | 1.497507 |
| C9 | H34 | 1.094212 |
| C9 | H35 | 1.096437 |
| C10 | H45 | 1.090316 |
| C10 | H43 | 1.088743 |
| C10 | H44 | 1.094224 |
| Li11 | N20 | 2.191223 |
| Li11 | N16 | 2.208325 |
| Li11 | N12 | 2.229363 |
| N12 | C13 | 1.458981 |
| N12 | C23 | 1.462460 |
| N12 | C14 | 1.463748 |
| C13 | H66 | 1.091031 |
| C13 | H67 | 1.100436 |
| C13 | H68 | 1.090127 |
| C14 | H61 | 1.093133 |
| C14 | H62 | 1.101844 |
| C14 | C15 | 1.518380 |
| C15 | H59 | 1.091122 |
| C15 | H60 | 1.100236 |
| C15 | N16 | 1.462749 |
| N16 | C18 | 1.465114 |
| N16 | C17 | 1.456774 |
| C17 | H70 | 1.090548 |
| C17 | H71 | 1.100279 |
| C17 | H69 | 1.089499 |
| C18 | H57 | 1.091726 |
| C18 | H58 | 1.101351 |
| C18 | C19 | 1.519675 |
| C19 | H56 | 1.101016 |
| C19 | H55 | 1.091403 |
| C19 | N20 | 1.459148 |
| N20 | C21 | 1.458199 |
| N20 | C22 | 1.456745 |
| C21 | H52 | 1.100082 |
| C21 | H53 | 1.091072 |
| C21 | H54 | 1.092861 |
| C22 | H50 | 1.099788 |
| C22 | H49 | 1.088435 |
| C22 | H51 | 1.090298 |
| C23 | H63 | 1.087777 |
| C23 | H65 | 1.087953 |
| C23 | H64 | 1.100007 |
| C24 | H85 | 1.089109 |
| C24 | H86 | 1.089303 |
| C24 | C25 | 1.421204 |
| C25 | H84 | 1.091222 |
| C25 | C26 | 1.373898 |
| C26 | C28 | 1.431535 |
| C26 | C27 | 1.504917 |
| C27 | H83 | 1.097482 |
| C27 | H81 | 1.091028 |
| C27 | H82 | 1.095172 |
| C28 | H80 | 1.088442 |
| C28 | C29 | 1.354337 |
| C29 | C30 | 1.449502 |
| C29 | H79 | 1.085421 |
| C30 | C31 | 1.341769 |
| C30 | H78 | 1.089929 |
| C31 | C32 | 1.501342 |
| C31 | C33 | 1.501671 |
| C32 | H74 | 1.094510 |
| C32 | H72 | 1.096430 |
| C32 | H73 | 1.088687 |
| C33 | H77 | 1.095019 |
| C33 | H76 | 1.096531 |
| C33 | H75 | 1.091054 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.35194540414523 | Eh |
| Nuclear Repulsion | 3821.43762472228309 | Eh |
| Electronic Energy | -5130.78955146520093 | Eh |
| One Electron Energy | -9375.00351166107248 | Eh |
| Two Electron Energy | 4244.21396019587155 | Eh |
| Potential Energy | -2612.11227679668173 | Eh |
| Kinetic Energy | 1302.76033139253673 | Eh |
| Virial Ratio | 2.00505972883329 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.355575772 | -2.005417397 | 1.350158374 |
| y | 2.750128614 | -0.214661494 | 2.535467120 |
| z | -0.782217433 | 3.217127279 | 2.434909846 |
| μ [Debye] | 9.571584813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.3519454 | Eh |
| Dispersion correction | -0.06382739 | Eh |
| Final Single Point Energy | -1309.41614809 | Eh |
| Nuclear Repulsion | 3821.43762472 | Eh |
| Zero point vibrational energy | 0.78490442 | Eh |
| Total enthalpy | -1308.58936071 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06766399 | Eh |
| Rotational entropy | 0.01743144 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.10610224 | Eh |
| Final Gibbs free energy | -1308.69546295 | Eh |
Report data
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