GENERAL INFO
| Title: | 4_deprot_DHP-pos4_mecn_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305238 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H43N3P |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.447822 |
| C1 | H28 | 1.092420 |
| C1 | H29 | 1.091501 |
| C1 | H27 | 1.086794 |
| N2 | C3 | 1.447808 |
| N2 | C4 | 1.350448 |
| C3 | H30 | 1.092067 |
| C3 | H31 | 1.091663 |
| C3 | H32 | 1.086822 |
| C4 | N24 | 1.351039 |
| C4 | N5 | 1.328406 |
| N5 | C23 | 1.427228 |
| N5 | C6 | 1.425861 |
| C6 | C7 | 1.343343 |
| C6 | H33 | 1.077343 |
| C7 | C8 | 1.430815 |
| C7 | H34 | 1.084247 |
| C8 | P9 | 1.727653 |
| C8 | C22 | 1.427841 |
| P9 | C18 | 1.825927 |
| P9 | C14 | 1.820102 |
| P9 | C10 | 1.815021 |
| C10 | C11 | 1.526502 |
| C10 | H35 | 1.092769 |
| C10 | H36 | 1.092749 |
| C11 | C12 | 1.524260 |
| C11 | H38 | 1.093881 |
| C11 | H37 | 1.093594 |
| C12 | C13 | 1.521613 |
| C12 | H39 | 1.093715 |
| C12 | H40 | 1.093595 |
| C13 | H43 | 1.091318 |
| C13 | H42 | 1.091207 |
| C13 | H41 | 1.090071 |
| C14 | C15 | 1.525025 |
| C14 | H44 | 1.094339 |
| C14 | H45 | 1.092409 |
| C15 | C16 | 1.526174 |
| C15 | H47 | 1.094490 |
| C15 | H46 | 1.092718 |
| C16 | C17 | 1.522751 |
| C16 | H49 | 1.093948 |
| C16 | H48 | 1.092694 |
| C17 | H50 | 1.091834 |
| C17 | H52 | 1.090718 |
| C17 | H51 | 1.090290 |
| C18 | C19 | 1.524328 |
| C18 | H53 | 1.094443 |
| C18 | H54 | 1.093434 |
| C19 | C20 | 1.524238 |
| C19 | H56 | 1.094362 |
| C19 | H55 | 1.094232 |
| C20 | C21 | 1.521832 |
| C20 | H58 | 1.093828 |
| C20 | H57 | 1.093688 |
| C21 | H59 | 1.091375 |
| C21 | H61 | 1.091247 |
| C21 | H60 | 1.090230 |
| C22 | C23 | 1.344124 |
| C22 | H62 | 1.082945 |
| C23 | H63 | 1.077693 |
| N24 | C25 | 1.447645 |
| N24 | C26 | 1.447616 |
| C25 | H65 | 1.092429 |
| C25 | H64 | 1.091615 |
| C25 | H66 | 1.086766 |
| C26 | H68 | 1.092236 |
| C26 | H67 | 1.091943 |
| C26 | H69 | 1.087040 |
Solvation input
| CPCM Dielectric | -0.06502026Eh |
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 | -1367.11068763 | Eh |
| Nuclear Repulsion | 2685.82130522 | Eh |
| Electronic Energy | -4052.93199286 | Eh |
| One Electron Energy | -7178.09091435 | Eh |
| Two Electron Energy | 3125.15892149 | Eh |
| Potential Energy | -2725.06139210 | Eh |
| Kinetic Energy | 1357.95070446 | Eh |
| Virial Ratio | 2.00674545 | |
| Dispersion correction | -0.049349039 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.04200 | 20.46270 | 2.42070 |
| y | -0.10912 | 0.40542 | 0.29629 |
| z | -2.14577 | 2.20930 | 0.06353 |
| μ [Debye] | 6.20095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1367.11068763 | Eh |
| Final Single Point Energy | -1367.04790435 | |
| CPCM Dielectric | -0.06502026 | Eh |
| Nuclear Repulsion | 2685.82130522 | Eh |
| Dispersion correction | -0.049349039 | Eh |
Report data
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