GENERAL INFO
| Title: | 4_deprot_Me_mecn_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305246 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H43N3P |
| Calculation type: | Single point |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.453337 |
| C1 | H28 | 1.099194 |
| C1 | H27 | 1.091823 |
| C1 | H29 | 1.091075 |
| N2 | C3 | 1.446596 |
| N2 | C4 | 1.398467 |
| C3 | H32 | 1.099111 |
| C3 | H30 | 1.091915 |
| C3 | H31 | 1.089886 |
| C4 | N5 | 1.415890 |
| C4 | N24 | 1.348844 |
| N5 | C6 | 1.385449 |
| N5 | C23 | 1.381703 |
| C6 | C7 | 1.336514 |
| C6 | H33 | 1.082233 |
| C7 | C8 | 1.500354 |
| C7 | H34 | 1.081955 |
| C8 | P9 | 1.857575 |
| C8 | C22 | 1.500813 |
| C8 | H35 | 1.098545 |
| P9 | C10 | 1.813857 |
| P9 | C14 | 1.810102 |
| P9 | C18 | 1.809102 |
| C10 | C11 | 1.528200 |
| C10 | H37 | 1.093958 |
| C10 | H36 | 1.092634 |
| C11 | C12 | 1.526391 |
| C11 | H39 | 1.093682 |
| C11 | H38 | 1.092522 |
| C12 | C13 | 1.522582 |
| C12 | H40 | 1.093674 |
| C12 | H41 | 1.092293 |
| C13 | H42 | 1.091698 |
| C13 | H44 | 1.090549 |
| C13 | H43 | 1.090095 |
| C14 | C15 | 1.529763 |
| C14 | H45 | 1.093052 |
| C14 | H46 | 1.092908 |
| C15 | C16 | 1.526453 |
| C15 | H47 | 1.094015 |
| C15 | H48 | 1.092584 |
| C16 | C17 | 1.522491 |
| C16 | H49 | 1.093750 |
| C16 | H50 | 1.092263 |
| C17 | H51 | 1.091890 |
| C17 | H52 | 1.090749 |
| C17 | H53 | 1.090112 |
| C18 | C19 | 1.527219 |
| C18 | H54 | 1.093688 |
| C18 | H55 | 1.092917 |
| C19 | C20 | 1.526069 |
| C19 | H56 | 1.093279 |
| C19 | H57 | 1.090575 |
| C20 | C21 | 1.522831 |
| C20 | H59 | 1.093877 |
| C20 | H58 | 1.092652 |
| C21 | H61 | 1.091540 |
| C21 | H62 | 1.090582 |
| C21 | H60 | 1.090082 |
| C22 | C23 | 1.336648 |
| C22 | H63 | 1.081593 |
| C23 | H64 | 1.081722 |
| N24 | C25 | 1.469760 |
| N24 | C26 | 1.321020 |
| C25 | H65 | 1.087395 |
| C25 | H67 | 1.085427 |
| C25 | H66 | 1.084201 |
| C26 | H69 | 1.075513 |
| C26 | H68 | 1.075455 |
Solvation input
| CPCM Dielectric | -0.07497486Eh |
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 | -1367.05241993 | Eh |
| Nuclear Repulsion | 2788.13239278 | Eh |
| Electronic Energy | -4155.18481271 | Eh |
| One Electron Energy | -7380.26253491 | Eh |
| Two Electron Energy | 3225.07772220 | Eh |
| Potential Energy | -2724.98127639 | Eh |
| Kinetic Energy | 1357.92885646 | Eh |
| Virial Ratio | 2.00671873 | |
| Dispersion correction | -0.052780268 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.34543 | 22.44313 | -1.90230 |
| y | 4.50224 | -5.70391 | -1.20168 |
| z | -5.90214 | 5.25746 | -0.64468 |
| μ [Debye] | 5.94932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1367.05241993 | Eh |
| Final Single Point Energy | -1366.99350014 | |
| CPCM Dielectric | -0.07497486 | Eh |
| Nuclear Repulsion | 2788.13239278 | Eh |
| Zero point vibrational energy | 0.64139225 | Eh |
| Dispersion correction | -0.052780268 | Eh |
| Total enthalpy | -1366.31949721 | Eh |
| Final Gibbs free energy | -1366.41007544 | Eh |
Report data
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