GENERAL INFO
| Title: | Pyflubumide_CONF118_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347347 |
| 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 | 1.330226 |
| F2 | C21 | 1.332231 |
| F3 | C21 | 1.329958 |
| F4 | C22 | 1.327822 |
| F5 | C22 | 1.335048 |
| F6 | C22 | 1.335079 |
| O7 | C13 | 1.387224 |
| O7 | C30 | 1.416575 |
| O8 | C26 | 1.200362 |
| O9 | C28 | 1.209959 |
| N10 | C26 | 1.419614 |
| N10 | C19 | 1.418109 |
| N10 | C28 | 1.412340 |
| N11 | N12 | 1.338598 |
| N11 | C31 | 1.339598 |
| N11 | C37 | 1.440187 |
| N12 | C32 | 1.310600 |
| C13 | C21 | 1.555921 |
| C13 | C14 | 1.536393 |
| C13 | C22 | 1.569463 |
| C14 | C15 | 1.413399 |
| C14 | C20 | 1.395076 |
| C15 | C16 | 1.520293 |
| C15 | C18 | 1.392427 |
| C16 | H38 | 1.096065 |
| C16 | H39 | 1.083712 |
| C16 | C17 | 1.535264 |
| C17 | H40 | 1.094672 |
| C17 | C25 | 1.523485 |
| C17 | C24 | 1.526137 |
| C18 | H41 | 1.080284 |
| C18 | C19 | 1.385510 |
| C19 | C23 | 1.382735 |
| C20 | C23 | 1.379104 |
| C20 | H42 | 1.077125 |
| C23 | H43 | 1.080761 |
| C24 | H45 | 1.092166 |
| C24 | H46 | 1.090535 |
| C24 | H44 | 1.091099 |
| C25 | H48 | 1.089953 |
| C25 | H47 | 1.090893 |
| C25 | H49 | 1.090852 |
| C26 | C27 | 1.518279 |
| C27 | C34 | 1.523866 |
| C27 | C33 | 1.531841 |
| C27 | H50 | 1.089174 |
| C28 | C29 | 1.456876 |
| C29 | C32 | 1.420849 |
| C29 | C31 | 1.388722 |
| C30 | H52 | 1.092233 |
| C30 | H53 | 1.088065 |
| C30 | H51 | 1.091711 |
| C31 | C35 | 1.484343 |
| C32 | C36 | 1.487685 |
| C33 | H56 | 1.089377 |
| C33 | H54 | 1.090202 |
| C33 | H55 | 1.092083 |
| C34 | H59 | 1.089701 |
| C34 | H57 | 1.088402 |
| C34 | H58 | 1.090201 |
| C35 | H61 | 1.090760 |
| C35 | H60 | 1.086309 |
| C35 | H62 | 1.092297 |
| C36 | H64 | 1.087994 |
| C36 | H63 | 1.088868 |
| C36 | H65 | 1.090041 |
| C37 | H68 | 1.085093 |
| C37 | H66 | 1.090621 |
| C37 | H67 | 1.089155 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58219256 | Eh |
| Nuclear Repulsion | 4737.50952235 | Eh |
| Electronic Energy | -6698.09171491 | Eh |
| One Electron Energy | -12119.64755295 | Eh |
| Two Electron Energy | 5421.55583804 | Eh |
| Potential Energy | -3913.44370339 | Eh |
| Kinetic Energy | 1952.86151082 | Eh |
| Virial Ratio | 2.00395352 | |
| Dispersion correction | -0.044903206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.00304 | -51.20115 | -0.19812 |
| y | -40.60839 | 39.87695 | -0.73144 |
| z | -16.69106 | 15.36952 | -1.32154 |
| μ [Debye] | 3.87216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58219256 | Eh |
| Final Single Point Energy | -1960.62709577 | |
| Nuclear Repulsion | 4737.50952235 | Eh |
| Dispersion correction | -0.044903206 | Eh |
Report data
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