GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C7 F-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486465 |
| Program: | Orca 6.1.1 - 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 | 1.505214 |
| C1 | H41 | 1.094058 |
| C1 | H42 | 1.089307 |
| C1 | H40 | 1.093561 |
| C2 | C3 | 1.468186 |
| C2 | C8 | 1.334564 |
| C3 | H37 | 1.091865 |
| C3 | C4 | 1.337674 |
| C4 | H38 | 1.087008 |
| C4 | C5 | 1.495744 |
| C5 | C6 | 1.533727 |
| C5 | H39 | 1.097698 |
| C5 | H87 | 1.098882 |
| C6 | C10 | 1.528572 |
| C6 | C9 | 1.543953 |
| C6 | C7 | 1.531658 |
| C7 | H47 | 1.092455 |
| C7 | H46 | 1.092060 |
| C7 | H48 | 1.093470 |
| C8 | H36 | 1.086353 |
| C8 | C9 | 1.499885 |
| C9 | H34 | 1.092560 |
| C9 | H35 | 1.097224 |
| C10 | H43 | 1.089707 |
| C10 | H44 | 1.093199 |
| C10 | H45 | 1.092055 |
| Li11 | N20 | 2.080150 |
| Li11 | N16 | 2.118892 |
| Li11 | N12 | 2.127543 |
| N12 | C13 | 1.459921 |
| N12 | C23 | 1.466490 |
| N12 | C14 | 1.470937 |
| C13 | H67 | 1.099436 |
| C13 | H66 | 1.091132 |
| C13 | H68 | 1.091343 |
| C14 | H61 | 1.093162 |
| C14 | H62 | 1.100419 |
| C14 | C15 | 1.518566 |
| C15 | H59 | 1.091732 |
| C15 | H60 | 1.098752 |
| C15 | N16 | 1.468193 |
| N16 | C18 | 1.469963 |
| N16 | C17 | 1.457548 |
| C17 | H69 | 1.090072 |
| C17 | H71 | 1.099397 |
| C17 | H70 | 1.090811 |
| C18 | H58 | 1.099361 |
| C18 | H57 | 1.092212 |
| C18 | C19 | 1.518877 |
| C19 | H56 | 1.099359 |
| C19 | N20 | 1.465986 |
| C19 | H55 | 1.092007 |
| N20 | C21 | 1.464363 |
| N20 | C22 | 1.457219 |
| C21 | H53 | 1.090732 |
| C21 | H52 | 1.098729 |
| C21 | H54 | 1.091456 |
| C22 | H51 | 1.091148 |
| C22 | H49 | 1.088758 |
| C22 | H50 | 1.098980 |
| C23 | H64 | 1.098265 |
| C23 | H65 | 1.090972 |
| C23 | H63 | 1.090220 |
| C24 | H86 | 1.085316 |
| C24 | C25 | 1.354709 |
| C24 | H85 | 1.082782 |
| C25 | H84 | 1.091524 |
| C25 | C26 | 1.433110 |
| C26 | C28 | 1.387585 |
| C26 | C27 | 1.506208 |
| C27 | H83 | 1.098326 |
| C27 | H81 | 1.092322 |
| C27 | H82 | 1.097529 |
| C28 | H80 | 1.090568 |
| C28 | C29 | 1.386949 |
| C29 | C30 | 1.432342 |
| C29 | H79 | 1.085794 |
| C30 | H78 | 1.093467 |
| C30 | C31 | 1.352281 |
| C31 | C33 | 1.501313 |
| C31 | C32 | 1.501426 |
| C32 | H73 | 1.089996 |
| C32 | H74 | 1.096591 |
| C32 | H72 | 1.098568 |
| C33 | H75 | 1.092591 |
| C33 | H77 | 1.097054 |
| C33 | H76 | 1.099703 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.38161092207133 | Eh |
| Nuclear Repulsion | 3780.86251147364237 | Eh |
| Electronic Energy | -5090.24412565857165 | Eh |
| One Electron Energy | -9293.18618934355254 | Eh |
| Two Electron Energy | 4202.94206368498089 | Eh |
| Potential Energy | -2612.22496176860841 | Eh |
| Kinetic Energy | 1302.84335084653708 | Eh |
| Virial Ratio | 2.00501845449899 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.528568187 | -5.179794978 | -1.651226791 |
| y | 1.654054956 | 1.438483216 | 3.092538171 |
| z | -0.387727869 | 4.365657239 | 3.977929370 |
| μ [Debye] | 13.477346543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.38161092 | Eh |
| Dispersion correction | -0.06217642 | Eh |
| Final Single Point Energy | -1309.44378919 | Eh |
| Nuclear Repulsion | 3780.86251147 | Eh |
| Zero point vibrational energy | 0.78892437 | Eh |
| Total enthalpy | -1308.61159212 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0714531 | Eh |
| Rotational entropy | 0.01748699 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.10994689 | Eh |
| Final Gibbs free energy | -1308.72153902 | Eh |
Report data
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