GENERAL INFO
| Title: | Flucythrinate_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459976 |
| 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 | 1.354166 |
| F2 | C27 | 1.353784 |
| O3 | C13 | 1.342528 |
| O3 | C16 | 1.419944 |
| O4 | C13 | 1.202753 |
| O5 | C27 | 1.353967 |
| O5 | C19 | 1.378015 |
| O6 | C28 | 1.370841 |
| O6 | C23 | 1.367133 |
| N7 | C24 | 1.149763 |
| C8 | C10 | 1.516060 |
| C8 | H34 | 1.094308 |
| C8 | C9 | 1.534834 |
| C8 | C13 | 1.509108 |
| C9 | C11 | 1.525074 |
| C9 | H35 | 1.094137 |
| C9 | C12 | 1.524040 |
| C10 | C15 | 1.392971 |
| C10 | C14 | 1.386778 |
| C11 | H36 | 1.090554 |
| C11 | H37 | 1.090675 |
| C11 | H38 | 1.092335 |
| C12 | H40 | 1.090066 |
| C12 | H39 | 1.092552 |
| C12 | H41 | 1.090561 |
| C14 | C17 | 1.389770 |
| C14 | H42 | 1.082923 |
| C15 | C18 | 1.382410 |
| C15 | H43 | 1.082953 |
| C16 | C24 | 1.463285 |
| C16 | C20 | 1.512273 |
| C16 | H44 | 1.095140 |
| C17 | H45 | 1.079435 |
| C17 | C19 | 1.388048 |
| C18 | C19 | 1.389571 |
| C18 | H46 | 1.082062 |
| C20 | C21 | 1.389337 |
| C20 | C22 | 1.386744 |
| C21 | C23 | 1.385733 |
| C21 | H47 | 1.083526 |
| C22 | H48 | 1.082496 |
| C22 | C25 | 1.387962 |
| C23 | C26 | 1.390100 |
| C25 | H49 | 1.081613 |
| C25 | C26 | 1.385627 |
| C26 | H50 | 1.082351 |
| C27 | H51 | 1.088098 |
| C28 | C29 | 1.388368 |
| C28 | C30 | 1.388911 |
| C29 | C31 | 1.386722 |
| C29 | H52 | 1.082448 |
| C30 | H53 | 1.082121 |
| C30 | C32 | 1.387934 |
| C31 | H54 | 1.082088 |
| C31 | C33 | 1.388733 |
| C32 | H55 | 1.082132 |
| C32 | C33 | 1.388083 |
| C33 | H56 | 1.081671 |
Solvation input
| CPCM Dielectric | -0.04220979Eh |
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 | -1560.10591353 | Eh |
| Nuclear Repulsion | 3499.03970197 | Eh |
| Electronic Energy | -5059.14561550 | Eh |
| One Electron Energy | -9090.28980290 | Eh |
| Two Electron Energy | 4031.14418740 | Eh |
| Potential Energy | -3113.74160515 | Eh |
| Kinetic Energy | 1553.63569162 | Eh |
| Virial Ratio | 2.00416457 | |
| Dispersion correction | -0.036852737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.49680 | -18.36823 | -0.87143 |
| y | -8.92822 | 8.36796 | -0.56026 |
| z | -17.88311 | 15.98979 | -1.89332 |
| μ [Debye] | 5.48578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10591353 | Eh |
| Final Single Point Energy | -1560.14276627 | |
| CPCM Dielectric | -0.04220979 | Eh |
| Nuclear Repulsion | 3499.03970197 | Eh |
| Dispersion correction | -0.036852737 | Eh |
Report data
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