GENERAL INFO
| Title: | 4c-F_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330919 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H33FO6 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H38 | 1.092056 |
| C1 | H37 | 1.094768 |
| C1 | C2 | 1.512037 |
| C1 | H36 | 1.094075 |
| C2 | C35 | 1.397149 |
| C2 | C3 | 1.409256 |
| C3 | C4 | 1.544645 |
| C3 | C30 | 1.409185 |
| C4 | F17 | 1.435519 |
| C4 | C5 | 1.530426 |
| C4 | C18 | 1.532333 |
| C5 | C6 | 1.407279 |
| C5 | C14 | 1.407185 |
| C6 | O7 | 1.360779 |
| C6 | C9 | 1.392407 |
| O7 | C8 | 1.420873 |
| C8 | H39 | 1.098478 |
| C8 | H41 | 1.098149 |
| C8 | H40 | 1.091975 |
| C9 | H42 | 1.081521 |
| C9 | C10 | 1.390720 |
| C10 | C13 | 1.389937 |
| C10 | O11 | 1.365739 |
| O11 | C12 | 1.422114 |
| C12 | H44 | 1.098610 |
| C12 | H45 | 1.091496 |
| C12 | H43 | 1.098644 |
| C13 | H46 | 1.079431 |
| C13 | C14 | 1.400653 |
| C14 | O15 | 1.357284 |
| O15 | C16 | 1.418690 |
| C16 | H47 | 1.098950 |
| C16 | H48 | 1.098868 |
| C16 | H49 | 1.091441 |
| C18 | C27 | 1.408074 |
| C18 | C19 | 1.407125 |
| C19 | C22 | 1.394599 |
| C19 | O20 | 1.357719 |
| O20 | C21 | 1.420907 |
| C21 | H51 | 1.092172 |
| C21 | H52 | 1.097785 |
| C21 | H50 | 1.098689 |
| C22 | C23 | 1.389005 |
| C22 | H53 | 1.081758 |
| C23 | O24 | 1.366500 |
| C23 | C26 | 1.391751 |
| O24 | C25 | 1.421793 |
| C25 | H56 | 1.098837 |
| C25 | H54 | 1.091538 |
| C25 | H55 | 1.098522 |
| C26 | C27 | 1.398794 |
| C26 | H57 | 1.079506 |
| C27 | O28 | 1.358260 |
| O28 | C29 | 1.418549 |
| C29 | H59 | 1.091540 |
| C29 | H60 | 1.098586 |
| C29 | H58 | 1.099347 |
| C30 | C32 | 1.395059 |
| C30 | C31 | 1.511434 |
| C31 | H62 | 1.094684 |
| C31 | H61 | 1.095122 |
| C31 | H63 | 1.092263 |
| C32 | H64 | 1.088953 |
| C32 | C33 | 1.390386 |
| C33 | C35 | 1.388508 |
| C33 | C34 | 1.504518 |
| C34 | H66 | 1.094449 |
| C34 | H67 | 1.094565 |
| C34 | H65 | 1.097315 |
| C35 | H68 | 1.088965 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1637.63971247 | Eh |
| Nuclear Repulsion | 4186.02674560 | Eh |
| Electronic Energy | -5823.66645807 | Eh |
| One Electron Energy | -10569.60071892 | Eh |
| Two Electron Energy | 4745.93426085 | Eh |
| Potential Energy | -3268.07480081 | Eh |
| Kinetic Energy | 1630.43508833 | Eh |
| Virial Ratio | 2.00441884 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.38778 | 0.05376 | 0.44154 |
| y | 5.73490 | -6.64045 | -0.90554 |
| z | 2.44879 | -1.99132 | 0.45747 |
| μ [Debye] | 2.81239 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1637.63971247 | Eh |
| Final Single Point Energy | -1637.63650927 | |
| Nuclear Repulsion | 4186.0267456 | Eh |
Report data
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