GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C3/Gas phase A-TMP(H) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486472 |
| Program: | Orca 6.1.1 - 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 | H25 | 1.095577 |
| C1 | C2 | 1.500651 |
| C1 | H24 | 1.097129 |
| C1 | C8 | 1.553685 |
| C2 | C3 | 1.354371 |
| C2 | H26 | 1.086017 |
| C3 | C5 | 1.435327 |
| C3 | C4 | 1.512308 |
| C4 | H32 | 1.093518 |
| C4 | H31 | 1.095573 |
| C4 | H30 | 1.091621 |
| C5 | C6 | 1.422875 |
| C5 | H27 | 1.086932 |
| C6 | C7 | 1.362305 |
| C6 | H28 | 1.090353 |
| C7 | H29 | 1.087699 |
| C7 | C8 | 1.508706 |
| C8 | C10 | 1.532515 |
| C8 | C9 | 1.533276 |
| C9 | H37 | 1.093829 |
| C9 | H38 | 1.092347 |
| C9 | H36 | 1.093632 |
| C10 | H35 | 1.093122 |
| C10 | H33 | 1.091102 |
| C10 | H34 | 1.095434 |
| N12 | C13 | 1.458377 |
| N12 | C23 | 1.455848 |
| N12 | C14 | 1.457282 |
| C13 | H56 | 1.089288 |
| C13 | H57 | 1.101365 |
| C13 | H58 | 1.087557 |
| C14 | C15 | 1.520837 |
| C14 | H52 | 1.102434 |
| C14 | H51 | 1.092659 |
| C15 | N16 | 1.460731 |
| C15 | H50 | 1.100966 |
| C15 | H49 | 1.090875 |
| N16 | C17 | 1.457501 |
| N16 | C18 | 1.461852 |
| C17 | H60 | 1.089574 |
| C17 | H61 | 1.100791 |
| C17 | H59 | 1.089559 |
| C18 | H47 | 1.090473 |
| C18 | C19 | 1.516842 |
| C18 | H48 | 1.100695 |
| C19 | N20 | 1.461830 |
| C19 | H46 | 1.102843 |
| C19 | H45 | 1.092228 |
| N20 | C21 | 1.457007 |
| N20 | C22 | 1.460901 |
| C21 | H42 | 1.101268 |
| C21 | H43 | 1.090508 |
| C21 | H44 | 1.089568 |
| C22 | H41 | 1.086762 |
| C22 | H39 | 1.087547 |
| C22 | H40 | 1.100964 |
| C23 | H55 | 1.090867 |
| C23 | H54 | 1.101266 |
| C23 | H53 | 1.090067 |
| N62 | C67 | 1.464483 |
| N62 | H78 | 1.012481 |
| N62 | C63 | 1.463254 |
| C63 | C64 | 1.532508 |
| C63 | C75 | 1.529068 |
| C63 | C74 | 1.539532 |
| C64 | C65 | 1.523217 |
| C64 | H72 | 1.093723 |
| C64 | H73 | 1.094747 |
| C65 | H70 | 1.092781 |
| C65 | C66 | 1.523181 |
| C65 | H71 | 1.094517 |
| C66 | C67 | 1.533179 |
| C66 | H69 | 1.093666 |
| C66 | H68 | 1.094825 |
| C67 | C77 | 1.529456 |
| C67 | C76 | 1.540401 |
| C74 | H90 | 1.088882 |
| C74 | H88 | 1.091924 |
| C74 | H89 | 1.092876 |
| C75 | H85 | 1.094014 |
| C75 | H87 | 1.092487 |
| C75 | H86 | 1.090366 |
| C76 | H84 | 1.092655 |
| C76 | H82 | 1.092082 |
| C76 | H83 | 1.089376 |
| C77 | H81 | 1.090450 |
| C77 | H80 | 1.092541 |
| C77 | H79 | 1.093569 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1327.92311701243648 | Eh |
| Nuclear Repulsion | 3861.86629150929048 | Eh |
| Electronic Energy | -5189.78944580375719 | Eh |
| One Electron Energy | -9482.24947464994875 | Eh |
| Two Electron Energy | 4292.46002884619156 | Eh |
| Potential Energy | -2649.14175245323713 | Eh |
| Kinetic Energy | 1321.21863544080088 | Eh |
| Virial Ratio | 2.00507446791303 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.151210706 | -1.572944297 | 3.578266409 |
| y | 6.589793263 | -6.845919810 | -0.256126548 |
| z | -9.353431347 | 10.862800848 | 1.509369502 |
| μ [Debye] | 9.892718174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1327.92311701 | Eh |
| Dispersion correction | -0.06221425 | Eh |
| Final Single Point Energy | -1327.98528141 | Eh |
| Nuclear Repulsion | 3861.86629151 | Eh |
| Zero point vibrational energy | 0.82792579 | Eh |
| Total enthalpy | -1327.11527993 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06905399 | Eh |
| Rotational entropy | 0.01757913 | Eh |
| Translational entropy | 0.02102246 | Eh |
| Final entropy | 0.10765558 | Eh |
| Final Gibbs free energy | -1327.22293551 | Eh |
Report data
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