GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C7 E-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486463 |
| 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 | H41 | 1.094656 |
| C1 | H42 | 1.090901 |
| C1 | C2 | 1.511566 |
| C1 | H40 | 1.096440 |
| C2 | C3 | 1.439533 |
| C2 | C8 | 1.351806 |
| C3 | H37 | 1.092681 |
| C3 | C4 | 1.429661 |
| C4 | H38 | 1.089174 |
| C4 | C5 | 1.359233 |
| C5 | H39 | 1.088595 |
| C5 | C6 | 1.510170 |
| C6 | C7 | 1.536203 |
| C6 | C9 | 1.549215 |
| C6 | C10 | 1.532458 |
| C7 | H48 | 1.092492 |
| C7 | H47 | 1.093975 |
| C7 | H46 | 1.093851 |
| C8 | H36 | 1.086979 |
| C8 | C9 | 1.502078 |
| C9 | H34 | 1.095428 |
| C9 | H35 | 1.096364 |
| C10 | H45 | 1.093507 |
| C10 | H44 | 1.095503 |
| C10 | H43 | 1.087983 |
| Li11 | C3 | 2.208642 |
| Li11 | N20 | 2.184806 |
| N12 | C13 | 1.458461 |
| N12 | C23 | 1.458105 |
| N12 | C14 | 1.458488 |
| C13 | H66 | 1.090278 |
| C13 | H67 | 1.101235 |
| C13 | H68 | 1.088366 |
| C14 | H61 | 1.093045 |
| C14 | H62 | 1.102898 |
| C14 | C15 | 1.520463 |
| C15 | H59 | 1.091112 |
| C15 | H60 | 1.101916 |
| C15 | N16 | 1.459402 |
| N16 | C18 | 1.461251 |
| N16 | C17 | 1.455892 |
| C17 | H70 | 1.090398 |
| C17 | H71 | 1.101080 |
| C17 | H69 | 1.089448 |
| C18 | H57 | 1.090058 |
| C18 | H58 | 1.102545 |
| C18 | C19 | 1.519029 |
| C19 | H56 | 1.102349 |
| C19 | N20 | 1.456973 |
| C19 | H55 | 1.091386 |
| N20 | C21 | 1.457698 |
| N20 | C22 | 1.457832 |
| C21 | H53 | 1.092122 |
| C21 | H52 | 1.101720 |
| C21 | H54 | 1.091921 |
| C22 | H51 | 1.089920 |
| C22 | H50 | 1.100728 |
| C22 | H49 | 1.087821 |
| C23 | H64 | 1.101577 |
| C23 | H65 | 1.089175 |
| C23 | H63 | 1.088529 |
| C24 | H85 | 1.091377 |
| C24 | H87 | 1.095708 |
| C24 | H86 | 1.089655 |
| C24 | C25 | 1.494241 |
| C25 | C26 | 1.339093 |
| C25 | H84 | 1.087274 |
| C26 | C27 | 1.504280 |
| C26 | C28 | 1.462208 |
| C27 | H83 | 1.094172 |
| C27 | H82 | 1.092801 |
| C27 | H81 | 1.089333 |
| C28 | H80 | 1.085520 |
| C28 | C29 | 1.339202 |
| C29 | C30 | 1.454313 |
| C29 | H79 | 1.084531 |
| C30 | C31 | 1.338180 |
| C30 | H78 | 1.088142 |
| C31 | C33 | 1.500425 |
| C31 | C32 | 1.500387 |
| C32 | H74 | 1.093431 |
| C32 | H72 | 1.095081 |
| C32 | H73 | 1.087787 |
| C33 | H76 | 1.094625 |
| C33 | H77 | 1.094059 |
| C33 | H75 | 1.089993 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.39034515405638 | Eh |
| Nuclear Repulsion | 3819.18518808989074 | Eh |
| Electronic Energy | -5128.57550398555486 | Eh |
| One Electron Energy | -9370.86559251144172 | Eh |
| Two Electron Energy | 4242.29008852588686 | Eh |
| Potential Energy | -2612.37112505225241 | Eh |
| Kinetic Energy | 1302.98077989819603 | Eh |
| Virial Ratio | 2.00491915564277 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.198194057 | -0.064022605 | 4.134171452 |
| y | 1.647038540 | -0.578119878 | 1.068918662 |
| z | -2.403903200 | 2.606026508 | 0.202123308 |
| μ [Debye] | 10.865945506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.39034515 | Eh |
| Dispersion correction | -0.06142064 | Eh |
| Final Single Point Energy | -1309.46517986 | Eh |
| Nuclear Repulsion | 3819.18518809 | Eh |
| Zero point vibrational energy | 0.7883654 | Eh |
| Total enthalpy | -1308.63302852 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07272728 | Eh |
| Rotational entropy | 0.01748411 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.1112182 | Eh |
| Final Gibbs free energy | -1308.74424671 | Eh |
Report data
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