GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C7 E-TMP(H) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486468 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C28H57LiN4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H30 | 1.093949 |
| C1 | H31 | 1.095706 |
| C1 | H32 | 1.090589 |
| C1 | C2 | 1.509768 |
| C2 | C8 | 1.348962 |
| C2 | C3 | 1.442127 |
| C3 | C4 | 1.419577 |
| C3 | H27 | 1.091198 |
| C4 | C5 | 1.365161 |
| C4 | H28 | 1.095693 |
| C5 | H29 | 1.087508 |
| C5 | C6 | 1.509882 |
| C6 | C10 | 1.531173 |
| C6 | C7 | 1.534909 |
| C6 | C9 | 1.551001 |
| C7 | H38 | 1.092747 |
| C7 | H36 | 1.094235 |
| C7 | H37 | 1.093735 |
| C8 | C9 | 1.497596 |
| C8 | H26 | 1.086511 |
| C9 | H25 | 1.095987 |
| C9 | H24 | 1.095175 |
| C10 | H35 | 1.092256 |
| C10 | H34 | 1.095787 |
| C10 | H33 | 1.090163 |
| N12 | C13 | 1.461807 |
| N12 | C14 | 1.460377 |
| N12 | C23 | 1.460834 |
| C13 | H57 | 1.100933 |
| C13 | H56 | 1.088638 |
| C13 | H58 | 1.087529 |
| C14 | H52 | 1.101922 |
| C14 | H51 | 1.092402 |
| C14 | C15 | 1.520458 |
| C15 | N16 | 1.461713 |
| C15 | H50 | 1.101662 |
| C15 | H49 | 1.091650 |
| N16 | C18 | 1.464132 |
| N16 | C17 | 1.460215 |
| C17 | H61 | 1.100126 |
| C17 | H59 | 1.089502 |
| C17 | H60 | 1.089746 |
| C18 | C19 | 1.518325 |
| C18 | H47 | 1.089839 |
| C18 | H48 | 1.099284 |
| C19 | H45 | 1.092754 |
| C19 | H46 | 1.102037 |
| C19 | N20 | 1.463948 |
| N20 | C22 | 1.459630 |
| N20 | C21 | 1.456935 |
| C21 | H42 | 1.100864 |
| C21 | H44 | 1.088956 |
| C21 | H43 | 1.090978 |
| C22 | H40 | 1.100653 |
| C22 | H39 | 1.089380 |
| C22 | H41 | 1.086960 |
| C23 | H54 | 1.101322 |
| C23 | H53 | 1.091421 |
| C23 | H55 | 1.090706 |
| H62 | N63 | 1.015685 |
| N63 | C64 | 1.474826 |
| N63 | C68 | 1.473968 |
| C64 | C75 | 1.533043 |
| C64 | C65 | 1.539294 |
| C64 | C76 | 1.528224 |
| C65 | C66 | 1.524198 |
| C65 | H73 | 1.094212 |
| C65 | H74 | 1.094553 |
| C66 | H72 | 1.094608 |
| C66 | H71 | 1.092464 |
| C66 | C67 | 1.524504 |
| C67 | H69 | 1.094348 |
| C67 | C68 | 1.537808 |
| C67 | H70 | 1.094257 |
| C68 | C78 | 1.527363 |
| C68 | C77 | 1.533974 |
| C75 | H89 | 1.092245 |
| C75 | H88 | 1.091366 |
| C75 | H90 | 1.088536 |
| C76 | H87 | 1.091612 |
| C76 | H86 | 1.092929 |
| C76 | H85 | 1.092132 |
| C77 | H83 | 1.088426 |
| C77 | H84 | 1.092641 |
| C77 | H82 | 1.091369 |
| C78 | H80 | 1.091896 |
| C78 | H81 | 1.093180 |
| C78 | H79 | 1.095389 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1327.89649065621961 | Eh |
| Nuclear Repulsion | 4041.95671075066321 | Eh |
| Electronic Energy | -5369.85316067679287 | Eh |
| One Electron Energy | -9842.56285460473919 | Eh |
| Two Electron Energy | 4472.70969392794632 | Eh |
| Potential Energy | -2649.20383347310963 | Eh |
| Kinetic Energy | 1321.30734281688979 | Eh |
| Virial Ratio | 2.00498683964420 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.216423956 | -2.470007524 | 3.746416432 |
| y | -6.629642907 | 7.750605994 | 1.120963086 |
| z | -7.682280825 | 7.996120611 | 0.313839786 |
| μ [Debye] | 9.971720000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1327.89649066 | Eh |
| Dispersion correction | -0.06553294 | Eh |
| Final Single Point Energy | -1327.9789822 | Eh |
| Nuclear Repulsion | 4041.95671075 | Eh |
| Zero point vibrational energy | 0.82930943 | Eh |
| Total enthalpy | -1327.10838839 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06654342 | Eh |
| Rotational entropy | 0.01743175 | Eh |
| Translational entropy | 0.02102246 | Eh |
| Final entropy | 0.10499762 | Eh |
| Final Gibbs free energy | -1327.21338601 | Eh |
Report data
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