GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C3/Gas phase B-neoallocimene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486462 |
| 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 | H25 | 1.094105 |
| C1 | H24 | 1.093729 |
| C1 | C8 | 1.539850 |
| C1 | C2 | 1.520314 |
| C2 | C3 | 1.497483 |
| C2 | H26 | 1.095413 |
| C2 | H87 | 1.100129 |
| C3 | C5 | 1.341502 |
| C3 | C4 | 1.503124 |
| C4 | H31 | 1.094117 |
| C4 | H32 | 1.090406 |
| C4 | H30 | 1.093407 |
| C5 | H27 | 1.087775 |
| C5 | C6 | 1.463010 |
| C6 | C7 | 1.337357 |
| C6 | H28 | 1.086594 |
| C7 | H29 | 1.087782 |
| C7 | C8 | 1.508427 |
| C8 | C9 | 1.530825 |
| C8 | C10 | 1.530152 |
| C9 | H36 | 1.093434 |
| C9 | H38 | 1.092812 |
| C9 | H37 | 1.091361 |
| C10 | H35 | 1.093948 |
| C10 | H34 | 1.091991 |
| C10 | H33 | 1.092824 |
| Li11 | N16 | 2.173274 |
| Li11 | N12 | 2.145792 |
| Li11 | N20 | 2.112549 |
| N12 | C13 | 1.460460 |
| N12 | C14 | 1.463846 |
| N12 | C23 | 1.466119 |
| C13 | H57 | 1.099550 |
| C13 | H58 | 1.089785 |
| C13 | H56 | 1.090704 |
| C14 | C15 | 1.521638 |
| C14 | H52 | 1.100911 |
| C14 | H51 | 1.091945 |
| C15 | H50 | 1.099852 |
| C15 | N16 | 1.464995 |
| C15 | H49 | 1.091426 |
| N16 | C17 | 1.458127 |
| N16 | C18 | 1.469357 |
| C17 | H61 | 1.099503 |
| C17 | H60 | 1.089664 |
| C17 | H59 | 1.090264 |
| C18 | H47 | 1.089713 |
| C18 | H48 | 1.098888 |
| C18 | C19 | 1.519749 |
| C19 | H45 | 1.093438 |
| C19 | H46 | 1.100952 |
| C19 | N20 | 1.461610 |
| N20 | C21 | 1.462961 |
| N20 | C22 | 1.463038 |
| C21 | H42 | 1.099230 |
| C21 | H44 | 1.089799 |
| C21 | H43 | 1.089434 |
| C22 | H41 | 1.089154 |
| C22 | H39 | 1.090550 |
| C22 | H40 | 1.098843 |
| C23 | H55 | 1.090122 |
| C23 | H54 | 1.098600 |
| C23 | H53 | 1.089936 |
| C62 | H75 | 1.091992 |
| C62 | C63 | 1.501943 |
| C62 | H77 | 1.097224 |
| C62 | H76 | 1.098667 |
| C63 | C65 | 1.349126 |
| C63 | C64 | 1.501327 |
| C64 | H72 | 1.090135 |
| C64 | H74 | 1.097611 |
| C64 | H73 | 1.096476 |
| C65 | H78 | 1.092002 |
| C65 | C66 | 1.435492 |
| C66 | H79 | 1.085481 |
| C66 | C67 | 1.382191 |
| C67 | H80 | 1.092401 |
| C67 | C68 | 1.393743 |
| C68 | C71 | 1.503670 |
| C68 | C69 | 1.427293 |
| C69 | C70 | 1.358415 |
| C69 | H84 | 1.092199 |
| C70 | H85 | 1.082639 |
| C70 | H86 | 1.084917 |
| C71 | H82 | 1.097305 |
| C71 | H81 | 1.093059 |
| C71 | H83 | 1.103266 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1309.37499509250665 | Eh |
| Nuclear Repulsion | 3834.14111993900133 | Eh |
| Electronic Energy | -5143.51608275735816 | Eh |
| One Electron Energy | -9399.64383058123167 | Eh |
| Two Electron Energy | 4256.12774782387351 | Eh |
| Potential Energy | -2612.28416151513966 | Eh |
| Kinetic Energy | 1302.90916642263301 | Eh |
| Virial Ratio | 2.00496260893430 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.273487492 | -6.877565086 | 0.395922406 |
| y | -2.766973673 | 7.768038135 | 5.001064462 |
| z | 2.308664167 | 1.268167995 | 3.576832162 |
| μ [Debye] | 15.660679135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1309.37499509 | Eh |
| Dispersion correction | -0.06377237 | Eh |
| Final Single Point Energy | -1309.44601702 | Eh |
| Nuclear Repulsion | 3834.14111994 | Eh |
| Zero point vibrational energy | 0.78967514 | Eh |
| Total enthalpy | -1308.61366398 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0701018 | Eh |
| Rotational entropy | 0.01742272 | Eh |
| Translational entropy | 0.0210068 | Eh |
| Final entropy | 0.10853133 | Eh |
| Final Gibbs free energy | -1308.72219531 | Eh |
Report data
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