GENERAL INFO
| Title: | Pyflubumide_CONF133_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347344 |
| 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 | 1.327127 |
| F2 | C21 | 1.336793 |
| F3 | C21 | 1.333061 |
| F4 | C22 | 1.332139 |
| F5 | C22 | 1.336877 |
| F6 | C22 | 1.330446 |
| O7 | C30 | 1.417697 |
| O7 | C13 | 1.387539 |
| O8 | C26 | 1.201103 |
| O9 | C28 | 1.209089 |
| N10 | C28 | 1.413148 |
| N10 | C26 | 1.414088 |
| N10 | C19 | 1.419537 |
| N11 | N12 | 1.339489 |
| N11 | C31 | 1.340933 |
| N11 | C37 | 1.440458 |
| N12 | C32 | 1.310928 |
| C13 | C21 | 1.554988 |
| C13 | C14 | 1.537175 |
| C13 | C22 | 1.565277 |
| C14 | C15 | 1.406448 |
| C14 | C20 | 1.397804 |
| C15 | C18 | 1.397676 |
| C15 | C16 | 1.513163 |
| C16 | C17 | 1.538526 |
| C16 | H39 | 1.095284 |
| C16 | H38 | 1.086335 |
| C17 | C24 | 1.525368 |
| C17 | H40 | 1.091532 |
| C17 | C25 | 1.522460 |
| C18 | C19 | 1.381490 |
| C18 | H41 | 1.083101 |
| C19 | C23 | 1.385336 |
| C20 | H42 | 1.077712 |
| C20 | C23 | 1.376787 |
| C23 | H43 | 1.081178 |
| C24 | H44 | 1.090832 |
| C24 | H45 | 1.091776 |
| C24 | H46 | 1.092632 |
| C25 | H47 | 1.090636 |
| C25 | H48 | 1.089127 |
| C25 | H49 | 1.093269 |
| C26 | C27 | 1.518952 |
| C27 | C33 | 1.531338 |
| C27 | H50 | 1.089407 |
| C27 | C34 | 1.524574 |
| C28 | C29 | 1.456615 |
| C29 | C32 | 1.419360 |
| C29 | C31 | 1.388530 |
| C30 | H53 | 1.091816 |
| C30 | H52 | 1.088077 |
| C30 | H51 | 1.088565 |
| C31 | C35 | 1.485639 |
| C32 | C36 | 1.487223 |
| C33 | H55 | 1.090239 |
| C33 | H54 | 1.089086 |
| C33 | H56 | 1.091955 |
| C34 | H57 | 1.089743 |
| C34 | H58 | 1.088477 |
| C34 | H59 | 1.090304 |
| C35 | H61 | 1.091613 |
| C35 | H60 | 1.090664 |
| C35 | H62 | 1.086630 |
| C36 | H63 | 1.090335 |
| C36 | H65 | 1.087928 |
| C36 | H64 | 1.088842 |
| C37 | H68 | 1.085122 |
| C37 | H67 | 1.089247 |
| C37 | H66 | 1.090606 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58137958 | Eh |
| Nuclear Repulsion | 4739.17564851 | Eh |
| Electronic Energy | -6699.75702809 | Eh |
| One Electron Energy | -12123.40037656 | Eh |
| Two Electron Energy | 5423.64334847 | Eh |
| Potential Energy | -3913.42616209 | Eh |
| Kinetic Energy | 1952.84478251 | Eh |
| Virial Ratio | 2.00396171 | |
| Dispersion correction | -0.046668319 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.37205 | -56.74362 | -0.37157 |
| y | 27.66919 | -26.32383 | 1.34536 |
| z | 12.39071 | -13.54525 | -1.15453 |
| μ [Debye] | 4.60411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58137958 | Eh |
| Final Single Point Energy | -1960.6280479 | |
| Nuclear Repulsion | 4739.17564851 | Eh |
| Dispersion correction | -0.046668319 | Eh |
Report data
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