GENERAL INFO
| Title: | 4_F-_at_phos_mecn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305269 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H44FN3P |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.453727 |
| C1 | H30 | 1.090284 |
| C1 | H29 | 1.089809 |
| C1 | H28 | 1.086389 |
| N2 | C3 | 1.454347 |
| N2 | C4 | 1.331221 |
| C3 | H33 | 1.090267 |
| C3 | H32 | 1.089675 |
| C3 | H31 | 1.086284 |
| C4 | N5 | 1.353411 |
| C4 | N25 | 1.331858 |
| N5 | C24 | 1.410722 |
| N5 | C6 | 1.409678 |
| C6 | C7 | 1.329704 |
| C6 | H34 | 1.080134 |
| C7 | C8 | 1.490445 |
| C7 | H35 | 1.081853 |
| C8 | C23 | 1.490998 |
| C8 | H36 | 1.098465 |
| P9 | C8 | 1.980979 |
| P9 | C19 | 1.849538 |
| P9 | C14 | 1.845248 |
| P9 | C10 | 1.841759 |
| P9 | F18 | 1.789561 |
| C10 | C11 | 1.527652 |
| C10 | H37 | 1.090679 |
| C10 | H38 | 1.088446 |
| C11 | C12 | 1.524696 |
| C11 | H40 | 1.093444 |
| C11 | H39 | 1.092507 |
| C12 | C13 | 1.521815 |
| C12 | H41 | 1.094933 |
| C12 | H42 | 1.094052 |
| C13 | H45 | 1.091392 |
| C13 | H43 | 1.091297 |
| C13 | H44 | 1.090387 |
| C14 | C15 | 1.529087 |
| C14 | H47 | 1.090869 |
| C14 | H46 | 1.090180 |
| C15 | C16 | 1.524113 |
| C15 | H48 | 1.094235 |
| C15 | H49 | 1.092237 |
| C16 | C17 | 1.522263 |
| C16 | H51 | 1.094097 |
| C16 | H50 | 1.094007 |
| C17 | H54 | 1.091426 |
| C17 | H52 | 1.091408 |
| C17 | H53 | 1.090305 |
| C19 | C20 | 1.530119 |
| C19 | H56 | 1.090963 |
| C19 | H55 | 1.088685 |
| C20 | C21 | 1.524246 |
| C20 | H57 | 1.094242 |
| C20 | H58 | 1.091462 |
| C21 | C22 | 1.521612 |
| C21 | H59 | 1.093837 |
| C21 | H60 | 1.093390 |
| C22 | H63 | 1.091576 |
| C22 | H62 | 1.091472 |
| C22 | H61 | 1.090175 |
| C23 | C24 | 1.329603 |
| C23 | H64 | 1.082160 |
| C24 | H65 | 1.079231 |
| N25 | C26 | 1.454173 |
| N25 | C27 | 1.453851 |
| C26 | H68 | 1.090230 |
| C26 | H66 | 1.090121 |
| C26 | H67 | 1.086395 |
| C27 | H71 | 1.090355 |
| C27 | H69 | 1.089745 |
| C27 | H70 | 1.086590 |
Solvation input
| CPCM Dielectric | -0.08759166Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| P | 2.1600 |
| F | 1.7640 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1466.53507415 | Eh |
| Nuclear Repulsion | 3060.03046286 | Eh |
| Electronic Energy | -4526.56553702 | Eh |
| One Electron Energy | -8064.51540808 | Eh |
| Two Electron Energy | 3537.94987107 | Eh |
| Potential Energy | -2929.71344482 | Eh |
| Kinetic Energy | 1463.17837066 | Eh |
| Virial Ratio | 2.00229412 | |
| MP2 Energy | -1469.07384021 | Eh |
| Dispersion correction | -0.056071630 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.16938 | 6.25219 | 7.42157 |
| y | -0.83998 | 0.26228 | -0.57770 |
| z | 4.79369 | -3.47807 | 1.31562 |
| μ [Debye] | 19.21443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1466.53507415 | Eh |
| Final Single Point Energy | -1469.12991184 | |
| CPCM Dielectric | -0.08759166 | Eh |
| Nuclear Repulsion | 3060.03046286 | Eh |
| MP2 Energy | -1469.07384021 | Eh |
| Dispersion correction | -0.056071630 | Eh |
Report data
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