GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C7 ETS-TMP(H) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486466 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C28H57LiN4 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H31 | 1.095301 |
| C1 | H30 | 1.093911 |
| C1 | H32 | 1.090164 |
| C1 | C2 | 1.503855 |
| C2 | C3 | 1.459238 |
| C2 | C8 | 1.337654 |
| C3 | C4 | 1.357116 |
| C3 | H27 | 1.089076 |
| C4 | H28 | 1.094846 |
| C4 | C5 | 1.451955 |
| C5 | H29 | 1.093596 |
| C5 | H62 | 1.338572 |
| C5 | C6 | 1.551137 |
| C6 | C7 | 1.534382 |
| C6 | C10 | 1.530839 |
| C6 | C9 | 1.547077 |
| C7 | H38 | 1.093455 |
| C7 | H37 | 1.093862 |
| C7 | H36 | 1.092044 |
| C8 | C9 | 1.494188 |
| C8 | H26 | 1.086568 |
| C9 | H25 | 1.096772 |
| C9 | H24 | 1.094105 |
| C10 | H34 | 1.094706 |
| C10 | H35 | 1.090043 |
| C10 | H33 | 1.090208 |
| Li11 | N20 | 2.202162 |
| Li11 | N12 | 2.150015 |
| N12 | C23 | 1.459967 |
| N12 | C14 | 1.458825 |
| N12 | C13 | 1.464791 |
| C13 | H57 | 1.099883 |
| C13 | H56 | 1.089961 |
| C13 | H58 | 1.091763 |
| C14 | H52 | 1.101181 |
| C14 | H51 | 1.092896 |
| C14 | C15 | 1.520471 |
| C15 | N16 | 1.463445 |
| C15 | H50 | 1.101389 |
| C15 | H49 | 1.091717 |
| N16 | C18 | 1.464580 |
| N16 | C17 | 1.460204 |
| C17 | H59 | 1.088998 |
| C17 | H61 | 1.099945 |
| C17 | H60 | 1.089922 |
| C18 | C19 | 1.518672 |
| C18 | H47 | 1.089434 |
| C18 | H48 | 1.099519 |
| C19 | H45 | 1.092637 |
| C19 | H46 | 1.101311 |
| C19 | N20 | 1.465844 |
| N20 | C22 | 1.462252 |
| N20 | C21 | 1.460335 |
| C21 | H42 | 1.100055 |
| C21 | H44 | 1.089126 |
| C21 | H43 | 1.090251 |
| C22 | H40 | 1.099778 |
| C22 | H39 | 1.088747 |
| C22 | H41 | 1.088899 |
| C23 | H54 | 1.100051 |
| C23 | H55 | 1.090719 |
| C23 | H53 | 1.087975 |
| N63 | C68 | 1.458417 |
| N63 | C64 | 1.465740 |
| C64 | C75 | 1.548483 |
| C64 | C65 | 1.545041 |
| C64 | C76 | 1.534106 |
| C65 | C66 | 1.517766 |
| C65 | H73 | 1.095104 |
| C65 | H74 | 1.095223 |
| C66 | H71 | 1.093829 |
| C66 | C67 | 1.518052 |
| C66 | H72 | 1.095479 |
| C67 | C68 | 1.544376 |
| C67 | H69 | 1.095374 |
| C67 | H70 | 1.095553 |
| C68 | C78 | 1.528746 |
| C68 | C77 | 1.549651 |
| C75 | H89 | 1.094602 |
| C75 | H88 | 1.091373 |
| C75 | H90 | 1.089362 |
| C76 | H87 | 1.093212 |
| C76 | H86 | 1.089190 |
| C76 | H85 | 1.091439 |
| C77 | H84 | 1.095767 |
| C77 | H82 | 1.094023 |
| C77 | H83 | 1.089174 |
| C78 | H81 | 1.087965 |
| C78 | H79 | 1.091459 |
| C78 | H80 | 1.094237 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1327.85957808056719 | Eh |
| Nuclear Repulsion | 4047.12084558274273 | Eh |
| Electronic Energy | -5374.98038844394978 | Eh |
| One Electron Energy | -9853.62709244379039 | Eh |
| Two Electron Energy | 4478.64670399984061 | Eh |
| Potential Energy | -2649.00887845909710 | Eh |
| Kinetic Energy | 1321.14930037853014 | Eh |
| Virial Ratio | 2.00507912141354 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.005075449 | -1.952449874 | 3.052625575 |
| y | -5.517502688 | 8.289494851 | 2.771992163 |
| z | -5.777646612 | 7.673617357 | 1.895970745 |
| μ [Debye] | 11.535722354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1327.85957808 | Eh |
| Dispersion correction | -0.06931538 | Eh |
| Final Single Point Energy | -1327.92937222 | Eh |
| Nuclear Repulsion | 4047.12084558 | Eh |
| Zero point vibrational energy | 0.82433433 | Eh |
| Total enthalpy | -1327.06494263 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06280232 | Eh |
| Rotational entropy | 0.01735368 | Eh |
| Translational entropy | 0.02102246 | Eh |
| Final entropy | 0.10117847 | Eh |
| Final Gibbs free energy | -1327.16612109 | Eh |
Report data
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