GENERAL INFO
| Title: | Pyflubumide_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347239 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H31F6N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C21 | 1.336272 |
| F2 | C21 | 1.330249 |
| F3 | C21 | 1.332997 |
| F4 | C22 | 1.333531 |
| F5 | C22 | 1.331638 |
| F6 | C22 | 1.328694 |
| O7 | C30 | 1.424587 |
| O7 | C13 | 1.389119 |
| O8 | C26 | 1.210194 |
| O9 | C28 | 1.216021 |
| N10 | C28 | 1.402910 |
| N10 | C19 | 1.425704 |
| N10 | C26 | 1.409052 |
| N11 | C31 | 1.338303 |
| N11 | C37 | 1.444282 |
| N11 | N12 | 1.341433 |
| N12 | C32 | 1.313572 |
| C13 | C14 | 1.539180 |
| C13 | C21 | 1.567824 |
| C13 | C22 | 1.554665 |
| C14 | C20 | 1.399281 |
| C14 | C15 | 1.412383 |
| C15 | C18 | 1.395199 |
| C15 | C16 | 1.516857 |
| C16 | C17 | 1.539612 |
| C16 | H39 | 1.083525 |
| C16 | H38 | 1.094809 |
| C17 | H40 | 1.094054 |
| C17 | C24 | 1.524099 |
| C17 | C25 | 1.523165 |
| C18 | H41 | 1.082132 |
| C18 | C19 | 1.379790 |
| C19 | C23 | 1.383006 |
| C20 | C23 | 1.379728 |
| C20 | H42 | 1.077281 |
| C23 | H43 | 1.082175 |
| C24 | H46 | 1.091587 |
| C24 | H44 | 1.092690 |
| C24 | H45 | 1.091123 |
| C25 | H49 | 1.091624 |
| C25 | H47 | 1.091457 |
| C25 | H48 | 1.091260 |
| C26 | C27 | 1.515650 |
| C27 | H50 | 1.089437 |
| C27 | C33 | 1.522492 |
| C27 | C34 | 1.531932 |
| C28 | C29 | 1.455449 |
| C29 | C31 | 1.389967 |
| C29 | C32 | 1.416064 |
| C30 | H53 | 1.087832 |
| C30 | H51 | 1.090627 |
| C30 | H52 | 1.091237 |
| C31 | C35 | 1.482012 |
| C32 | C36 | 1.486604 |
| C33 | H55 | 1.089893 |
| C33 | H56 | 1.089596 |
| C33 | H54 | 1.090462 |
| C34 | H57 | 1.091389 |
| C34 | H59 | 1.089823 |
| C34 | H58 | 1.089806 |
| C35 | H61 | 1.091391 |
| C35 | H62 | 1.091335 |
| C35 | H60 | 1.086484 |
| C36 | H65 | 1.088651 |
| C36 | H63 | 1.090263 |
| C36 | H64 | 1.090638 |
| C37 | H68 | 1.085013 |
| C37 | H67 | 1.088877 |
| C37 | H66 | 1.089140 |
Solvation input
| CPCM Dielectric | -0.04657970Eh |
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 | -1960.59498911 | Eh |
| Nuclear Repulsion | 4772.70448961 | Eh |
| Electronic Energy | -6733.29947872 | Eh |
| One Electron Energy | -12190.16958286 | Eh |
| Two Electron Energy | 5456.87010414 | Eh |
| Potential Energy | -3913.38894782 | Eh |
| Kinetic Energy | 1952.79395872 | Eh |
| Virial Ratio | 2.00399480 | |
| Dispersion correction | -0.046221240 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.12109 | -52.09594 | 0.02516 |
| y | 6.94869 | -4.73487 | 2.21382 |
| z | 42.22224 | -40.76245 | 1.45980 |
| μ [Debye] | 6.74062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.59498911 | Eh |
| Final Single Point Energy | -1960.64121035 | |
| CPCM Dielectric | -0.0465797 | Eh |
| Nuclear Repulsion | 4772.70448961 | Eh |
| Dispersion correction | -0.046221240 | Eh |
Report data
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