GENERAL INFO
| Title: | 4_F-_at_phos_gas_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305272 |
| 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 | 1.453285 |
| C1 | H30 | 1.090981 |
| C1 | H29 | 1.090253 |
| C1 | H28 | 1.086499 |
| N2 | C3 | 1.453983 |
| N2 | C4 | 1.338535 |
| C3 | H33 | 1.091014 |
| C3 | H32 | 1.090700 |
| C3 | H31 | 1.086419 |
| C4 | N5 | 1.347855 |
| C4 | N25 | 1.332346 |
| N5 | C6 | 1.414150 |
| N5 | C24 | 1.409318 |
| C6 | C7 | 1.323719 |
| C6 | H34 | 1.078009 |
| C7 | C8 | 1.489967 |
| C7 | H35 | 1.080836 |
| C8 | C23 | 1.491356 |
| C8 | H36 | 1.090361 |
| P9 | C8 | 1.912724 |
| P9 | C14 | 1.889926 |
| P9 | C10 | 1.844525 |
| P9 | C19 | 1.844057 |
| P9 | F18 | 1.806250 |
| C10 | C11 | 1.528774 |
| C10 | H37 | 1.091449 |
| C10 | H38 | 1.090329 |
| C11 | C12 | 1.527075 |
| C11 | H40 | 1.093466 |
| C11 | H39 | 1.092122 |
| C12 | C13 | 1.523038 |
| C12 | H42 | 1.093583 |
| C12 | H41 | 1.092282 |
| C13 | H45 | 1.092439 |
| C13 | H43 | 1.090982 |
| C13 | H44 | 1.089406 |
| C14 | C15 | 1.525305 |
| C14 | H47 | 1.097857 |
| C14 | H46 | 1.096630 |
| C15 | C16 | 1.526245 |
| C15 | H49 | 1.096844 |
| C15 | H48 | 1.094409 |
| C16 | C17 | 1.520877 |
| C16 | H51 | 1.094000 |
| C16 | H50 | 1.093615 |
| C17 | H53 | 1.091189 |
| C17 | H54 | 1.090987 |
| C17 | H52 | 1.089414 |
| C19 | C20 | 1.527110 |
| C19 | H56 | 1.091118 |
| C19 | H55 | 1.090793 |
| C20 | C21 | 1.524622 |
| C20 | H57 | 1.095191 |
| C20 | H58 | 1.091453 |
| C21 | C22 | 1.521367 |
| C21 | H60 | 1.093614 |
| C21 | H59 | 1.093590 |
| C22 | H61 | 1.091157 |
| C22 | H62 | 1.091100 |
| C22 | H63 | 1.089296 |
| C23 | C24 | 1.325447 |
| C23 | H64 | 1.081781 |
| C24 | H65 | 1.080827 |
| N25 | C26 | 1.459221 |
| N25 | C27 | 1.453658 |
| C26 | H68 | 1.090846 |
| C26 | H66 | 1.090526 |
| C26 | H67 | 1.087022 |
| C27 | H70 | 1.090594 |
| C27 | H69 | 1.089708 |
| C27 | H71 | 1.086607 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1466.45673023 | Eh |
| Nuclear Repulsion | 3076.68650828 | Eh |
| Electronic Energy | -4543.14323851 | Eh |
| One Electron Energy | -8099.33890737 | Eh |
| Two Electron Energy | 3556.19566886 | Eh |
| Potential Energy | -2929.67513389 | Eh |
| Kinetic Energy | 1463.21840366 | Eh |
| Virial Ratio | 2.00221315 | |
| MP2 Energy | -1468.9961713 | Eh |
| Dispersion correction | -0.055595678 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.32656 | 17.56410 | 4.23755 |
| y | 3.70115 | -4.14516 | -0.44401 |
| z | -2.33029 | 1.61157 | -0.71873 |
| μ [Debye] | 10.98295 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1466.45673023 | Eh |
| Final Single Point Energy | -1469.05176698 | |
| Nuclear Repulsion | 3076.68650828 | Eh |
| MP2 Energy | -1468.9961713 | Eh |
| Dispersion correction | -0.055595678 | Eh |
Report data
This HTML file
