GENERAL INFO
| Title: | 4_F-_at_carbon_mecn_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305283 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H44FN3P |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.452565 |
| C1 | H28 | 1.098009 |
| C1 | H30 | 1.089967 |
| C1 | H29 | 1.086527 |
| N2 | C3 | 1.453232 |
| N2 | C4 | 1.432044 |
| C3 | H31 | 1.097401 |
| C3 | H33 | 1.089921 |
| C3 | H32 | 1.087547 |
| C4 | N9 | 1.468975 |
| C4 | N5 | 1.410325 |
| C4 | F8 | 1.396583 |
| N5 | C6 | 1.456069 |
| N5 | C7 | 1.455994 |
| C6 | H35 | 1.096068 |
| C6 | H34 | 1.089539 |
| C6 | H36 | 1.084769 |
| C7 | H38 | 1.095715 |
| C7 | H39 | 1.089804 |
| C7 | H37 | 1.086300 |
| N9 | C27 | 1.384134 |
| N9 | C10 | 1.382087 |
| C10 | C11 | 1.336497 |
| C10 | H40 | 1.078610 |
| C11 | C12 | 1.498095 |
| C11 | H41 | 1.081526 |
| C12 | P13 | 1.852155 |
| C12 | C26 | 1.498753 |
| C12 | H42 | 1.097545 |
| P13 | C22 | 1.813834 |
| P13 | C18 | 1.812109 |
| P13 | C14 | 1.810730 |
| C14 | C15 | 1.527282 |
| C14 | H44 | 1.093951 |
| C14 | H43 | 1.093170 |
| C15 | C16 | 1.524230 |
| C15 | H45 | 1.094000 |
| C15 | H46 | 1.093426 |
| C16 | C17 | 1.521555 |
| C16 | H47 | 1.093636 |
| C16 | H48 | 1.093531 |
| C17 | H51 | 1.091328 |
| C17 | H50 | 1.091231 |
| C17 | H49 | 1.090157 |
| C18 | C19 | 1.525968 |
| C18 | H53 | 1.093687 |
| C18 | H52 | 1.093533 |
| C19 | C20 | 1.524374 |
| C19 | H54 | 1.093776 |
| C19 | H55 | 1.093430 |
| C20 | C21 | 1.521141 |
| C20 | H56 | 1.093581 |
| C20 | H57 | 1.093536 |
| C21 | H60 | 1.091259 |
| C21 | H59 | 1.091192 |
| C21 | H58 | 1.090078 |
| C22 | C23 | 1.526322 |
| C22 | H61 | 1.094270 |
| C22 | H62 | 1.093779 |
| C23 | C24 | 1.524571 |
| C23 | H63 | 1.093245 |
| C23 | H64 | 1.092030 |
| C24 | C25 | 1.521062 |
| C24 | H66 | 1.093843 |
| C24 | H65 | 1.093704 |
| C25 | H68 | 1.091580 |
| C25 | H69 | 1.091402 |
| C25 | H67 | 1.090071 |
| C26 | C27 | 1.335236 |
| C26 | H70 | 1.081241 |
| C27 | H71 | 1.079861 |
Solvation input
| CPCM Dielectric | -0.07356015Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| F | 1.7640 |
| P | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1467.40896911 | Eh |
| Nuclear Repulsion | 3020.04936390 | Eh |
| Electronic Energy | -4487.45833302 | Eh |
| One Electron Energy | -7983.29876510 | Eh |
| Two Electron Energy | 3495.84043208 | Eh |
| Potential Energy | -2925.10311168 | Eh |
| Kinetic Energy | 1457.69414256 | Eh |
| Virial Ratio | 2.00666452 | |
| Dispersion correction | -0.053433783 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.62378 | 26.27267 | -2.35110 |
| y | 2.66620 | -1.79250 | 0.87370 |
| z | -9.95428 | 9.61950 | -0.33478 |
| μ [Debye] | 6.43186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1467.40896911 | Eh |
| CPCM Dielectric | -0.07356015 | Eh |
| Nuclear Repulsion | 3020.0493639 | Eh |
| Dispersion correction | -0.053433783 | Eh |
Report data
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