GENERAL INFO
| Title: | Flucythrinate_CONF675_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419246 |
| 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 | 1.357087 |
| F2 | C27 | 1.345577 |
| O3 | C16 | 1.419734 |
| O3 | C13 | 1.341979 |
| O4 | C13 | 1.201052 |
| O5 | C19 | 1.375818 |
| O5 | C27 | 1.358198 |
| O6 | C28 | 1.369310 |
| O6 | C23 | 1.361440 |
| N7 | C24 | 1.148025 |
| C8 | C13 | 1.509546 |
| C8 | H34 | 1.094425 |
| C8 | C10 | 1.517083 |
| C8 | C9 | 1.537117 |
| C9 | C12 | 1.524342 |
| C9 | H35 | 1.094364 |
| C9 | C11 | 1.525169 |
| C10 | C14 | 1.391676 |
| C10 | C15 | 1.390510 |
| C11 | H38 | 1.091030 |
| C11 | H36 | 1.092604 |
| C11 | H37 | 1.090507 |
| C12 | H41 | 1.092865 |
| C12 | H40 | 1.091109 |
| C12 | H39 | 1.090276 |
| C14 | H42 | 1.082938 |
| C14 | C17 | 1.386851 |
| C15 | H43 | 1.083097 |
| C15 | C18 | 1.386201 |
| C16 | H44 | 1.095315 |
| C16 | C20 | 1.512135 |
| C16 | C24 | 1.464137 |
| C17 | H45 | 1.082468 |
| C17 | C19 | 1.387457 |
| C18 | H46 | 1.082636 |
| C18 | C19 | 1.385335 |
| C20 | C21 | 1.388143 |
| C20 | C22 | 1.386972 |
| C21 | C23 | 1.386924 |
| C21 | H47 | 1.083596 |
| C22 | H48 | 1.082741 |
| C22 | C25 | 1.387194 |
| C23 | C26 | 1.390858 |
| C25 | H49 | 1.082114 |
| C25 | C26 | 1.386281 |
| C26 | H50 | 1.082358 |
| C27 | H51 | 1.092947 |
| C28 | C29 | 1.389712 |
| C28 | C30 | 1.386893 |
| C29 | C31 | 1.387072 |
| C29 | H52 | 1.083070 |
| C30 | H53 | 1.082927 |
| C30 | C32 | 1.387867 |
| C31 | H54 | 1.082500 |
| C31 | C33 | 1.388931 |
| C32 | C33 | 1.387874 |
| C32 | H55 | 1.082350 |
| C33 | H56 | 1.082065 |
Solvation input
| CPCM Dielectric | -0.03762107Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.12031988 | Eh |
| Nuclear Repulsion | 3388.70917447 | Eh |
| Electronic Energy | -4948.82949435 | Eh |
| One Electron Energy | -8869.05634771 | Eh |
| Two Electron Energy | 3920.22685336 | Eh |
| Potential Energy | -3113.75461230 | Eh |
| Kinetic Energy | 1553.63429242 | Eh |
| Virial Ratio | 2.00417475 | |
| Dispersion correction | -0.033082220 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.61421 | -22.19585 | 0.41836 |
| y | -4.13514 | 3.21796 | -0.91718 |
| z | -3.81325 | 2.58833 | -1.22492 |
| μ [Debye] | 4.03232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.12031988 | Eh |
| Final Single Point Energy | -1560.1534021 | |
| CPCM Dielectric | -0.03762107 | Eh |
| Nuclear Repulsion | 3388.70917447 | Eh |
| Dispersion correction | -0.033082220 | Eh |
Report data
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