GENERAL INFO
| Title: | Flucythrinate_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419218 |
| 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 | 1.355200 |
| F2 | C27 | 1.351697 |
| O3 | C16 | 1.420615 |
| O3 | C13 | 1.342525 |
| O4 | C13 | 1.203122 |
| O5 | C19 | 1.377881 |
| O5 | C27 | 1.353569 |
| O6 | C28 | 1.370442 |
| O6 | C23 | 1.365855 |
| N7 | C24 | 1.150273 |
| C8 | C10 | 1.516928 |
| C8 | H34 | 1.093995 |
| C8 | C9 | 1.535796 |
| C8 | C13 | 1.508198 |
| C9 | C11 | 1.525247 |
| C9 | H35 | 1.094182 |
| C9 | C12 | 1.523551 |
| C10 | C14 | 1.392940 |
| C10 | C15 | 1.387624 |
| C11 | H38 | 1.090780 |
| C11 | H36 | 1.090720 |
| C11 | H37 | 1.092293 |
| C12 | H40 | 1.090136 |
| C12 | H39 | 1.092625 |
| C12 | H41 | 1.090681 |
| C14 | C17 | 1.383092 |
| C14 | H42 | 1.082680 |
| C15 | C18 | 1.389924 |
| C15 | H43 | 1.082943 |
| C16 | C20 | 1.512289 |
| C16 | C24 | 1.463262 |
| C16 | H44 | 1.094721 |
| C17 | C19 | 1.389321 |
| C17 | H45 | 1.082256 |
| C18 | H46 | 1.079657 |
| C18 | C19 | 1.387317 |
| C20 | C21 | 1.388833 |
| C20 | C22 | 1.386559 |
| C21 | H47 | 1.083335 |
| C21 | C23 | 1.385929 |
| C22 | C25 | 1.387934 |
| C22 | H48 | 1.082256 |
| C23 | C26 | 1.390309 |
| C25 | H49 | 1.081599 |
| C25 | C26 | 1.385869 |
| C26 | H50 | 1.082079 |
| C27 | H51 | 1.088139 |
| C28 | C30 | 1.388303 |
| C28 | C29 | 1.389164 |
| C29 | H52 | 1.081862 |
| C29 | C31 | 1.387744 |
| C30 | H53 | 1.082510 |
| C30 | C32 | 1.386402 |
| C31 | C33 | 1.388199 |
| C31 | H54 | 1.082074 |
| C32 | C33 | 1.388590 |
| C32 | H55 | 1.082074 |
| C33 | H56 | 1.081685 |
Solvation input
| CPCM Dielectric | -0.04204650Eh |
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 | -1560.10525885 | Eh |
| Nuclear Repulsion | 3495.60200111 | Eh |
| Electronic Energy | -5055.70725996 | Eh |
| One Electron Energy | -9083.45339163 | Eh |
| Two Electron Energy | 4027.74613166 | Eh |
| Potential Energy | -3113.74189968 | Eh |
| Kinetic Energy | 1553.63664082 | Eh |
| Virial Ratio | 2.00416353 | |
| Dispersion correction | -0.036836505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.54736 | -18.50824 | -0.96089 |
| y | -8.63833 | 7.99859 | -0.63974 |
| z | -14.31953 | 12.48681 | -1.83272 |
| μ [Debye] | 5.50546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10525885 | Eh |
| Final Single Point Energy | -1560.14209536 | |
| CPCM Dielectric | -0.0420465 | Eh |
| Nuclear Repulsion | 3495.60200111 | Eh |
| Dispersion correction | -0.036836505 | Eh |
Report data
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