GENERAL INFO
| Title: | Flucythrinate_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412409 |
| 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 | 1.354632 |
| F2 | C27 | 1.352347 |
| O3 | C16 | 1.420472 |
| O3 | C13 | 1.342349 |
| O4 | C13 | 1.203261 |
| O5 | C19 | 1.377612 |
| O5 | C27 | 1.353676 |
| O6 | C28 | 1.370682 |
| O6 | C23 | 1.366162 |
| N7 | C24 | 1.149774 |
| C8 | C10 | 1.516975 |
| C8 | H34 | 1.094091 |
| C8 | C9 | 1.535723 |
| C8 | C13 | 1.508328 |
| C9 | C11 | 1.525318 |
| C9 | H35 | 1.094166 |
| C9 | C12 | 1.523673 |
| C10 | C15 | 1.393221 |
| C10 | C14 | 1.387506 |
| C11 | H37 | 1.090751 |
| C11 | H38 | 1.090709 |
| C11 | H36 | 1.092370 |
| C12 | H41 | 1.090212 |
| C12 | H40 | 1.092706 |
| C12 | H39 | 1.090680 |
| C14 | C17 | 1.390227 |
| C14 | H42 | 1.083034 |
| C15 | C18 | 1.382642 |
| C15 | H43 | 1.082848 |
| C16 | C20 | 1.512293 |
| C16 | C24 | 1.463274 |
| C16 | H44 | 1.094924 |
| C17 | H45 | 1.079827 |
| C17 | C19 | 1.387618 |
| C18 | C19 | 1.389454 |
| C18 | H46 | 1.082316 |
| C20 | C21 | 1.389186 |
| C20 | C22 | 1.386599 |
| C21 | H47 | 1.083496 |
| C21 | C23 | 1.385896 |
| C22 | C25 | 1.387959 |
| C22 | H48 | 1.082445 |
| C23 | C26 | 1.390306 |
| C25 | H49 | 1.081680 |
| C25 | C26 | 1.385962 |
| C26 | H50 | 1.082228 |
| C27 | H51 | 1.088130 |
| C28 | C29 | 1.388084 |
| C28 | C30 | 1.389236 |
| C29 | H52 | 1.082697 |
| C29 | C31 | 1.386587 |
| C30 | H53 | 1.081986 |
| C30 | C32 | 1.387731 |
| C31 | C33 | 1.388879 |
| C31 | H54 | 1.082137 |
| C32 | C33 | 1.388341 |
| C32 | H55 | 1.082192 |
| C33 | H56 | 1.081786 |
Solvation input
| CPCM Dielectric | -0.04198495Eh |
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 | -1560.10535311 | Eh |
| Nuclear Repulsion | 3498.15319846 | Eh |
| Electronic Energy | -5058.25855157 | Eh |
| One Electron Energy | -9088.54911336 | Eh |
| Two Electron Energy | 4030.29056180 | Eh |
| Potential Energy | -3113.73727980 | Eh |
| Kinetic Energy | 1553.63192669 | Eh |
| Virial Ratio | 2.00416664 | |
| Dispersion correction | -0.036939123 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.60417 | -18.56294 | -0.95877 |
| y | -8.79741 | 8.16278 | -0.63463 |
| z | -15.06517 | 13.22431 | -1.84085 |
| μ [Debye] | 5.51678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10535311 | Eh |
| Final Single Point Energy | -1560.14229223 | |
| CPCM Dielectric | -0.04198495 | Eh |
| Nuclear Repulsion | 3498.15319846 | Eh |
| Dispersion correction | -0.036939123 | Eh |
Report data
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