GENERAL INFO
| Title: | Pyflubumide_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347329 |
| 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 | 1.329886 |
| F2 | C21 | 1.330790 |
| F3 | C21 | 1.328808 |
| F4 | C22 | 1.334743 |
| F5 | C22 | 1.336523 |
| F6 | C22 | 1.328024 |
| O7 | C30 | 1.415432 |
| O7 | C13 | 1.388832 |
| O8 | C26 | 1.200589 |
| O9 | C28 | 1.210701 |
| N10 | C28 | 1.406912 |
| N10 | C26 | 1.417002 |
| N10 | C19 | 1.419913 |
| N11 | C37 | 1.439229 |
| N11 | N12 | 1.337232 |
| N11 | C31 | 1.339782 |
| N12 | C32 | 1.313112 |
| C13 | C14 | 1.539502 |
| C13 | C21 | 1.555537 |
| C13 | C22 | 1.570593 |
| C14 | C15 | 1.410289 |
| C14 | C20 | 1.399542 |
| C15 | C18 | 1.395403 |
| C15 | C16 | 1.519123 |
| C16 | H38 | 1.084321 |
| C16 | C17 | 1.537070 |
| C16 | H39 | 1.094778 |
| C17 | C25 | 1.525470 |
| C17 | H40 | 1.094906 |
| C17 | C24 | 1.522495 |
| C18 | C19 | 1.379365 |
| C18 | H41 | 1.080847 |
| C19 | C23 | 1.384388 |
| C20 | H42 | 1.077211 |
| C20 | C23 | 1.377440 |
| C23 | H43 | 1.081133 |
| C24 | H44 | 1.091730 |
| C24 | H45 | 1.091904 |
| C24 | H46 | 1.090651 |
| C25 | H49 | 1.091092 |
| C25 | H47 | 1.090925 |
| C25 | H48 | 1.092321 |
| C26 | C27 | 1.518011 |
| C27 | C33 | 1.531130 |
| C27 | H50 | 1.089051 |
| C27 | C34 | 1.524884 |
| C28 | C29 | 1.461237 |
| C29 | C32 | 1.419688 |
| C29 | C31 | 1.387933 |
| C30 | H53 | 1.091754 |
| C30 | H51 | 1.091924 |
| C30 | H52 | 1.088457 |
| C31 | C35 | 1.485155 |
| C32 | C36 | 1.488981 |
| C33 | H56 | 1.090250 |
| C33 | H55 | 1.089137 |
| C33 | H54 | 1.091806 |
| C34 | H58 | 1.089682 |
| C34 | H59 | 1.088518 |
| C34 | H57 | 1.090234 |
| C35 | H62 | 1.091618 |
| C35 | H60 | 1.085127 |
| C35 | H61 | 1.092043 |
| C36 | H63 | 1.089908 |
| C36 | H64 | 1.088184 |
| C36 | H65 | 1.089420 |
| C37 | H67 | 1.090095 |
| C37 | H68 | 1.085009 |
| C37 | H66 | 1.090076 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58215702 | Eh |
| Nuclear Repulsion | 4746.29087010 | Eh |
| Electronic Energy | -6706.87302711 | Eh |
| One Electron Energy | -12137.45322931 | Eh |
| Two Electron Energy | 5430.58020219 | Eh |
| Potential Energy | -3913.43071420 | Eh |
| Kinetic Energy | 1952.84855719 | Eh |
| Virial Ratio | 2.00396016 | |
| Dispersion correction | -0.047331951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 65.44058 | -64.33549 | 1.10509 |
| y | 32.19147 | -29.92601 | 2.26546 |
| z | 12.71395 | -12.82113 | -0.10718 |
| μ [Debye] | 6.41270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58215702 | Eh |
| Final Single Point Energy | -1960.62948897 | |
| Nuclear Repulsion | 4746.2908701 | Eh |
| Dispersion correction | -0.047331951 | Eh |
Report data
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