GENERAL INFO
| Title: | 4_mecn_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305288 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H44N3P |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.457065 |
| C1 | H27 | 1.089993 |
| C1 | H29 | 1.088960 |
| C1 | H28 | 1.085725 |
| N2 | C3 | 1.456159 |
| N2 | C4 | 1.324220 |
| C3 | H30 | 1.089519 |
| C3 | H32 | 1.088976 |
| C3 | H31 | 1.086121 |
| C4 | N5 | 1.369427 |
| C4 | N24 | 1.325036 |
| N5 | C6 | 1.401317 |
| N5 | C23 | 1.401008 |
| C6 | C7 | 1.328488 |
| C6 | H33 | 1.079928 |
| C7 | C8 | 1.498106 |
| C7 | H34 | 1.081270 |
| C8 | P9 | 1.852920 |
| C8 | C22 | 1.497494 |
| C8 | H35 | 1.095948 |
| P9 | C10 | 1.812782 |
| P9 | C18 | 1.809375 |
| P9 | C14 | 1.807489 |
| C10 | C11 | 1.529113 |
| C10 | H36 | 1.093815 |
| C10 | H37 | 1.093528 |
| C11 | C12 | 1.523896 |
| C11 | H39 | 1.093078 |
| C11 | H38 | 1.091810 |
| C12 | C13 | 1.521522 |
| C12 | H40 | 1.093587 |
| C12 | H41 | 1.093562 |
| C13 | H42 | 1.091188 |
| C13 | H44 | 1.091128 |
| C13 | H43 | 1.089975 |
| C14 | C15 | 1.526792 |
| C14 | H45 | 1.094150 |
| C14 | H46 | 1.093396 |
| C15 | C16 | 1.524646 |
| C15 | H47 | 1.093319 |
| C15 | H48 | 1.092406 |
| C16 | C17 | 1.520955 |
| C16 | H50 | 1.093784 |
| C16 | H49 | 1.093628 |
| C17 | H53 | 1.091256 |
| C17 | H51 | 1.091182 |
| C17 | H52 | 1.090028 |
| C18 | C19 | 1.529212 |
| C18 | H55 | 1.093843 |
| C18 | H54 | 1.092861 |
| C19 | C20 | 1.526354 |
| C19 | H57 | 1.093425 |
| C19 | H56 | 1.092666 |
| C20 | C21 | 1.522340 |
| C20 | H58 | 1.093599 |
| C20 | H59 | 1.092185 |
| C21 | H61 | 1.091630 |
| C21 | H62 | 1.090851 |
| C21 | H60 | 1.090003 |
| C22 | C23 | 1.328376 |
| C22 | H63 | 1.081422 |
| C23 | H64 | 1.080751 |
| N24 | C25 | 1.457009 |
| N24 | C26 | 1.455695 |
| C25 | H65 | 1.089625 |
| C25 | H67 | 1.089587 |
| C25 | H66 | 1.085889 |
| C26 | H68 | 1.089524 |
| C26 | H69 | 1.089272 |
| C26 | H70 | 1.086301 |
Solvation input
| CPCM Dielectric | -0.23062561Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| P | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1367.59500100 | Eh |
| Nuclear Repulsion | 2775.71907481 | Eh |
| Electronic Energy | -4143.31407580 | Eh |
| One Electron Energy | -7330.04854583 | Eh |
| Two Electron Energy | 3186.73447003 | Eh |
| Potential Energy | -2725.98781033 | Eh |
| Kinetic Energy | 1358.39280933 | Eh |
| Virial Ratio | 2.00677432 | |
| Dispersion correction | -0.051830046 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.83179 | 23.75010 | 4.91831 |
| y | -1.01326 | 0.97587 | -0.03740 |
| z | -8.33705 | 7.86340 | -0.47365 |
| μ [Debye] | 12.55953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1367.595001 | Eh |
| Final Single Point Energy | -1367.53146738 | |
| CPCM Dielectric | -0.23062561 | Eh |
| Nuclear Repulsion | 2775.71907481 | Eh |
| Zero point vibrational energy | 0.65761409 | Eh |
| Dispersion correction | -0.051830046 | Eh |
| Total enthalpy | -1366.84024376 | Eh |
| Final Gibbs free energy | -1366.93313185 | Eh |
Report data
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