GENERAL INFO
| Title: | Flucythrinate_CONF675_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460007 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.355859 |
| F2 | C27 | 1.344969 |
| O3 | C16 | 1.420645 |
| O3 | C13 | 1.342660 |
| O4 | C13 | 1.203025 |
| O5 | C19 | 1.381493 |
| O5 | C27 | 1.362588 |
| O6 | C28 | 1.373385 |
| O6 | C23 | 1.365848 |
| N7 | C24 | 1.150314 |
| C8 | C13 | 1.508360 |
| C8 | H34 | 1.094155 |
| C8 | C10 | 1.517272 |
| C8 | C9 | 1.536353 |
| C9 | C12 | 1.523900 |
| C9 | H35 | 1.094220 |
| C9 | C11 | 1.524887 |
| C10 | C14 | 1.391862 |
| C10 | C15 | 1.390281 |
| C11 | H38 | 1.090704 |
| C11 | H36 | 1.092259 |
| C11 | H37 | 1.090371 |
| C12 | H41 | 1.092512 |
| C12 | H40 | 1.090647 |
| C12 | H39 | 1.090015 |
| C14 | H42 | 1.082819 |
| C14 | C17 | 1.386732 |
| C15 | H43 | 1.082808 |
| C15 | C18 | 1.386842 |
| C16 | H44 | 1.095057 |
| C16 | C20 | 1.512008 |
| C16 | C24 | 1.462739 |
| C17 | H45 | 1.082290 |
| C17 | C19 | 1.387144 |
| C18 | C19 | 1.384835 |
| C18 | H46 | 1.082286 |
| C20 | C22 | 1.386622 |
| C20 | C21 | 1.388826 |
| C21 | H47 | 1.083543 |
| C21 | C23 | 1.386254 |
| C22 | H48 | 1.082445 |
| C22 | C25 | 1.387470 |
| C23 | C26 | 1.390612 |
| C25 | H49 | 1.081653 |
| C25 | C26 | 1.386034 |
| C26 | H50 | 1.082183 |
| C27 | H51 | 1.092050 |
| C28 | C29 | 1.389405 |
| C28 | C30 | 1.386479 |
| C29 | C31 | 1.386983 |
| C29 | H52 | 1.082797 |
| C30 | H53 | 1.082794 |
| C30 | C32 | 1.388290 |
| C31 | H54 | 1.082116 |
| C31 | C33 | 1.389091 |
| C32 | C33 | 1.387978 |
| C32 | H55 | 1.081978 |
| C33 | H56 | 1.081709 |
Solvation input
| CPCM Dielectric | -0.04432914Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.10695782 | Eh |
| Nuclear Repulsion | 3395.02787057 | Eh |
| Electronic Energy | -4955.13482839 | Eh |
| One Electron Energy | -8881.90493184 | Eh |
| Two Electron Energy | 3926.77010345 | Eh |
| Potential Energy | -3113.71931912 | Eh |
| Kinetic Energy | 1553.61236130 | Eh |
| Virial Ratio | 2.00418032 | |
| Dispersion correction | -0.033358576 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.61379 | -22.07824 | 0.53554 |
| y | -4.03641 | 3.11007 | -0.92635 |
| z | -4.18689 | 2.94566 | -1.24123 |
| μ [Debye] | 4.16544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10695782 | Eh |
| Final Single Point Energy | -1560.1403164 | |
| CPCM Dielectric | -0.04432914 | Eh |
| Nuclear Repulsion | 3395.02787057 | Eh |
| Dispersion correction | -0.033358576 | Eh |
Report data
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