GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C3/Gas phase ATS-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486460 |
| 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 | H25 | 1.095753 |
| C1 | C2 | 1.513919 |
| C1 | H24 | 1.098144 |
| C1 | C8 | 1.546086 |
| C2 | C3 | 1.426664 |
| C2 | H26 | 1.092923 |
| C2 | H87 | 1.381251 |
| C3 | C4 | 1.509885 |
| C3 | C5 | 1.375325 |
| C4 | H31 | 1.094021 |
| C4 | H30 | 1.092891 |
| C4 | H32 | 1.091285 |
| C5 | H27 | 1.087015 |
| C5 | C6 | 1.441233 |
| C6 | H28 | 1.087847 |
| C6 | C7 | 1.348324 |
| C7 | H29 | 1.087519 |
| C7 | C8 | 1.509429 |
| C8 | C9 | 1.531012 |
| C8 | C10 | 1.529949 |
| C9 | H38 | 1.092867 |
| C9 | H36 | 1.094346 |
| C9 | H37 | 1.092147 |
| C10 | H34 | 1.089657 |
| C10 | H35 | 1.093499 |
| C10 | H33 | 1.093464 |
| Li11 | N12 | 2.210949 |
| Li11 | N16 | 2.237945 |
| Li11 | N20 | 2.188189 |
| N12 | C14 | 1.463293 |
| N12 | C23 | 1.463038 |
| N12 | C13 | 1.460467 |
| C13 | H57 | 1.100209 |
| C13 | H56 | 1.089586 |
| C13 | H58 | 1.089395 |
| C14 | H52 | 1.101623 |
| C14 | H51 | 1.091379 |
| C14 | C15 | 1.520886 |
| C15 | H49 | 1.091460 |
| C15 | N16 | 1.462966 |
| C15 | H50 | 1.100783 |
| N16 | C17 | 1.458698 |
| N16 | C18 | 1.469467 |
| C17 | H61 | 1.099837 |
| C17 | H60 | 1.089213 |
| C17 | H59 | 1.090069 |
| C18 | H47 | 1.089954 |
| C18 | C19 | 1.519029 |
| C18 | H48 | 1.098150 |
| C19 | H46 | 1.101728 |
| C19 | H45 | 1.093395 |
| C19 | N20 | 1.462469 |
| N20 | C22 | 1.462614 |
| N20 | C21 | 1.459572 |
| C21 | H42 | 1.100312 |
| C21 | H44 | 1.088693 |
| C21 | H43 | 1.089177 |
| C22 | H39 | 1.088840 |
| C22 | H40 | 1.099695 |
| C22 | H41 | 1.088175 |
| C23 | H55 | 1.089460 |
| C23 | H53 | 1.089497 |
| C23 | H54 | 1.099718 |
| C62 | H76 | 1.096873 |
| C62 | H75 | 1.091042 |
| C62 | C63 | 1.501725 |
| C62 | H77 | 1.095220 |
| C63 | C65 | 1.341057 |
| C63 | C64 | 1.501348 |
| C64 | H74 | 1.095549 |
| C64 | H73 | 1.094964 |
| C64 | H72 | 1.088723 |
| C65 | H78 | 1.090082 |
| C65 | C66 | 1.448485 |
| C66 | H79 | 1.084984 |
| C66 | C67 | 1.352556 |
| C67 | C68 | 1.434067 |
| C67 | H80 | 1.089674 |
| C68 | C71 | 1.504420 |
| C68 | C69 | 1.371710 |
| C69 | C70 | 1.423738 |
| C69 | H84 | 1.091000 |
| C70 | H85 | 1.089166 |
| C70 | H86 | 1.089664 |
| C71 | H82 | 1.094910 |
| C71 | H81 | 1.091194 |
| C71 | H83 | 1.098968 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.35058381918611 | Eh |
| Nuclear Repulsion | 3836.57420318905224 | Eh |
| Electronic Energy | -5145.92475594225289 | Eh |
| One Electron Energy | -9405.52818802285219 | Eh |
| Two Electron Energy | 4259.60343208059930 | Eh |
| Potential Energy | -2611.23347876135813 | Eh |
| Kinetic Energy | 1301.88289494217224 | Eh |
| Virial Ratio | 2.00573606804884 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.186770592 | -5.568041861 | 2.618728731 |
| y | -2.975613383 | 5.872350769 | 2.896737386 |
| z | 2.172820951 | 0.468890750 | 2.641711701 |
| μ [Debye] | 11.983564949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.35058382 | Eh |
| Dispersion correction | -0.0638387 | Eh |
| Final Single Point Energy | -1309.41814763 | Eh |
| Nuclear Repulsion | 3836.57420319 | Eh |
| Zero point vibrational energy | 0.78484694 | Eh |
| Total enthalpy | -1308.59139756 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0679072 | Eh |
| Rotational entropy | 0.01741089 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.10632489 | Eh |
| Final Gibbs free energy | -1308.69772245 | Eh |
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