GENERAL INFO
| Title: | Flucythrinate_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459825 |
| 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 | 1.357324 |
| F2 | C27 | 1.344086 |
| O3 | C16 | 1.419683 |
| O3 | C13 | 1.344564 |
| O4 | C13 | 1.197053 |
| O5 | C19 | 1.380838 |
| O5 | C27 | 1.351740 |
| O6 | C28 | 1.367644 |
| O6 | C23 | 1.356057 |
| N7 | C24 | 1.148461 |
| C8 | H34 | 1.095290 |
| C8 | C9 | 1.535770 |
| C8 | C10 | 1.515233 |
| C8 | C13 | 1.511331 |
| C9 | H35 | 1.093908 |
| C9 | C12 | 1.525130 |
| C9 | C11 | 1.525970 |
| C10 | C15 | 1.391712 |
| C10 | C14 | 1.387590 |
| C11 | H37 | 1.089229 |
| C11 | H36 | 1.092572 |
| C11 | H38 | 1.090382 |
| C12 | H39 | 1.092703 |
| C12 | H40 | 1.089372 |
| C12 | H41 | 1.090299 |
| C14 | C17 | 1.386948 |
| C14 | H42 | 1.082850 |
| C15 | H43 | 1.082714 |
| C15 | C18 | 1.382949 |
| C16 | C20 | 1.510296 |
| C16 | H44 | 1.094979 |
| C16 | C24 | 1.465161 |
| C17 | H45 | 1.079547 |
| C17 | C19 | 1.385734 |
| C18 | H46 | 1.081777 |
| C18 | C19 | 1.385722 |
| C20 | C21 | 1.389977 |
| C20 | C22 | 1.384656 |
| C21 | H47 | 1.083003 |
| C21 | C23 | 1.387435 |
| C22 | H48 | 1.082095 |
| C22 | C25 | 1.387451 |
| C23 | C26 | 1.391630 |
| C25 | H49 | 1.081604 |
| C25 | C26 | 1.382190 |
| C26 | H50 | 1.081959 |
| C27 | H51 | 1.089818 |
| C28 | C29 | 1.385728 |
| C28 | C30 | 1.389355 |
| C29 | C31 | 1.386229 |
| C29 | H52 | 1.080616 |
| C30 | H53 | 1.082637 |
| C30 | C32 | 1.386414 |
| C31 | C33 | 1.386722 |
| C31 | H54 | 1.081912 |
| C32 | H55 | 1.081888 |
| C32 | C33 | 1.387752 |
| C33 | H56 | 1.081560 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09262457 | Eh |
| Nuclear Repulsion | 3474.83694295 | Eh |
| Electronic Energy | -5034.92956752 | Eh |
| One Electron Energy | -9040.95317862 | Eh |
| Two Electron Energy | 4006.02361110 | Eh |
| Potential Energy | -3113.81987326 | Eh |
| Kinetic Energy | 1553.72724870 | Eh |
| Virial Ratio | 2.00409684 | |
| Dispersion correction | -0.035340918 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.94846 | -22.26709 | -0.31864 |
| y | -7.24781 | 6.39470 | -0.85311 |
| z | 2.35485 | -3.24045 | -0.88560 |
| μ [Debye] | 3.22880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09262457 | Eh |
| Final Single Point Energy | -1560.12796548 | |
| Nuclear Repulsion | 3474.83694295 | Eh |
| Dispersion correction | -0.035340918 | Eh |
Report data
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