GENERAL INFO
| Title: | Pyflubumide_CONF139_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347342 |
| 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 | 1.338066 |
| F2 | C21 | 1.334736 |
| F3 | C21 | 1.327598 |
| F4 | C22 | 1.328557 |
| F5 | C22 | 1.330878 |
| F6 | C22 | 1.330042 |
| O7 | C13 | 1.389016 |
| O7 | C30 | 1.415161 |
| O8 | C26 | 1.201586 |
| O9 | C28 | 1.207887 |
| N10 | C26 | 1.410873 |
| N10 | C28 | 1.414304 |
| N10 | C19 | 1.420904 |
| N11 | C31 | 1.341529 |
| N11 | C37 | 1.439692 |
| N11 | N12 | 1.339037 |
| N12 | C32 | 1.311036 |
| C13 | C21 | 1.572343 |
| C13 | C14 | 1.537908 |
| C13 | C22 | 1.554074 |
| C14 | C15 | 1.410277 |
| C14 | C20 | 1.398776 |
| C15 | C18 | 1.395368 |
| C15 | C16 | 1.519212 |
| C16 | H39 | 1.084044 |
| C16 | H38 | 1.095039 |
| C16 | C17 | 1.536368 |
| C17 | C24 | 1.525561 |
| C17 | H40 | 1.094981 |
| C17 | C25 | 1.523456 |
| C18 | H41 | 1.081395 |
| C18 | C19 | 1.380958 |
| C19 | C23 | 1.383835 |
| C20 | H42 | 1.077719 |
| C20 | C23 | 1.377296 |
| C23 | H43 | 1.081052 |
| C24 | H46 | 1.090505 |
| C24 | H44 | 1.091011 |
| C24 | H45 | 1.092313 |
| C25 | H49 | 1.091974 |
| C25 | H47 | 1.090449 |
| C25 | H48 | 1.090524 |
| C26 | C27 | 1.518893 |
| C27 | C33 | 1.525921 |
| C27 | C34 | 1.530860 |
| C27 | H50 | 1.089498 |
| C28 | C29 | 1.458645 |
| C29 | C31 | 1.387822 |
| C29 | C32 | 1.418536 |
| C30 | H51 | 1.091652 |
| C30 | H52 | 1.088027 |
| C30 | H53 | 1.091740 |
| C31 | C35 | 1.485783 |
| C32 | C36 | 1.487005 |
| C33 | H54 | 1.089829 |
| C33 | H56 | 1.088404 |
| C33 | H55 | 1.090254 |
| C34 | H59 | 1.091813 |
| C34 | H57 | 1.090171 |
| C34 | H58 | 1.089004 |
| C35 | H62 | 1.091111 |
| C35 | H61 | 1.091504 |
| C35 | H60 | 1.086428 |
| C36 | H63 | 1.088234 |
| C36 | H64 | 1.088951 |
| C36 | H65 | 1.091004 |
| C37 | H66 | 1.088900 |
| C37 | H68 | 1.085270 |
| C37 | H67 | 1.090878 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58150078 | Eh |
| Nuclear Repulsion | 4758.77500730 | Eh |
| Electronic Energy | -6719.35650808 | Eh |
| One Electron Energy | -12162.17555220 | Eh |
| Two Electron Energy | 5442.81904413 | Eh |
| Potential Energy | -3913.43467614 | Eh |
| Kinetic Energy | 1952.85317536 | Eh |
| Virial Ratio | 2.00395745 | |
| Dispersion correction | -0.047062216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.84396 | -62.29836 | 0.54561 |
| y | 29.03428 | -28.56126 | 0.47303 |
| z | 5.11269 | -3.02374 | 2.08895 |
| μ [Debye] | 5.61799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58150078 | Eh |
| Final Single Point Energy | -1960.628563 | |
| Nuclear Repulsion | 4758.7750073 | Eh |
| Dispersion correction | -0.047062216 | Eh |
Report data
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