GENERAL INFO
| Title: | Flucythrinate_CONF446_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412375 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.342100 |
| F2 | C27 | 1.355569 |
| O3 | C13 | 1.343957 |
| O3 | C16 | 1.421400 |
| O4 | C13 | 1.202197 |
| O5 | C19 | 1.377260 |
| O5 | C27 | 1.363485 |
| O6 | C23 | 1.367906 |
| O6 | C28 | 1.371163 |
| N7 | C24 | 1.150042 |
| C8 | C13 | 1.509242 |
| C8 | H34 | 1.095364 |
| C8 | C10 | 1.513679 |
| C8 | C9 | 1.544030 |
| C9 | C11 | 1.524522 |
| C9 | H35 | 1.094307 |
| C9 | C12 | 1.524367 |
| C10 | C15 | 1.392446 |
| C10 | C14 | 1.391275 |
| C11 | H36 | 1.091986 |
| C11 | H37 | 1.091252 |
| C11 | H38 | 1.090811 |
| C12 | H40 | 1.091143 |
| C12 | H39 | 1.091002 |
| C12 | H41 | 1.088997 |
| C14 | H42 | 1.083105 |
| C14 | C17 | 1.387371 |
| C15 | H43 | 1.082918 |
| C15 | C18 | 1.385282 |
| C16 | C24 | 1.463781 |
| C16 | C20 | 1.510497 |
| C16 | H44 | 1.094848 |
| C17 | C19 | 1.387051 |
| C17 | H45 | 1.081128 |
| C18 | C19 | 1.386997 |
| C18 | H46 | 1.082388 |
| C20 | C22 | 1.386202 |
| C20 | C21 | 1.390074 |
| C21 | H47 | 1.083628 |
| C21 | C23 | 1.384868 |
| C22 | C25 | 1.388556 |
| C22 | H48 | 1.082236 |
| C23 | C26 | 1.390659 |
| C25 | H49 | 1.081571 |
| C25 | C26 | 1.385167 |
| C26 | H50 | 1.082382 |
| C27 | H51 | 1.091689 |
| C28 | C30 | 1.389440 |
| C28 | C29 | 1.388540 |
| C29 | C31 | 1.387080 |
| C29 | H52 | 1.082597 |
| C30 | H53 | 1.082480 |
| C30 | C32 | 1.387918 |
| C31 | H54 | 1.082095 |
| C31 | C33 | 1.388272 |
| C32 | H55 | 1.082014 |
| C32 | C33 | 1.387881 |
| C33 | H56 | 1.081665 |
Solvation input
| CPCM Dielectric | -0.04247142Eh |
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 | -1560.10570231 | Eh |
| Nuclear Repulsion | 3458.43989105 | Eh |
| Electronic Energy | -5018.54559336 | Eh |
| One Electron Energy | -9007.47490177 | Eh |
| Two Electron Energy | 3988.92930841 | Eh |
| Potential Energy | -3113.71705680 | Eh |
| Kinetic Energy | 1553.61135449 | Eh |
| Virial Ratio | 2.00418016 | |
| Dispersion correction | -0.035794096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.20064 | -17.86570 | 0.33494 |
| y | -8.44042 | 8.47039 | 0.02997 |
| z | -16.70954 | 15.05378 | -1.65576 |
| μ [Debye] | 4.29452 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10570231 | Eh |
| Final Single Point Energy | -1560.1414964 | |
| CPCM Dielectric | -0.04247142 | Eh |
| Nuclear Repulsion | 3458.43989105 | Eh |
| Dispersion correction | -0.035794096 | Eh |
Report data
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