GENERAL INFO
| Title: | Pyflubumide_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347337 |
| 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 | 1.336736 |
| F2 | C21 | 1.327900 |
| F3 | C21 | 1.333944 |
| F4 | C22 | 1.331415 |
| F5 | C22 | 1.328714 |
| F6 | C22 | 1.330878 |
| O7 | C13 | 1.387387 |
| O7 | C30 | 1.417822 |
| O8 | C26 | 1.202241 |
| O9 | C28 | 1.208875 |
| N10 | C26 | 1.409139 |
| N10 | C19 | 1.421146 |
| N10 | C28 | 1.412445 |
| N11 | C31 | 1.340110 |
| N11 | C37 | 1.439468 |
| N11 | N12 | 1.337146 |
| N12 | C32 | 1.312038 |
| C13 | C14 | 1.538867 |
| C13 | C21 | 1.571944 |
| C13 | C22 | 1.552327 |
| C14 | C15 | 1.410446 |
| C14 | C20 | 1.396873 |
| C15 | C16 | 1.519324 |
| C15 | C18 | 1.395278 |
| C16 | C17 | 1.538208 |
| C16 | H38 | 1.084737 |
| C16 | H39 | 1.095864 |
| C17 | H40 | 1.094539 |
| C17 | C25 | 1.524727 |
| C17 | C24 | 1.523947 |
| C18 | H41 | 1.081116 |
| C18 | C19 | 1.381292 |
| C19 | C23 | 1.383646 |
| C20 | H42 | 1.077322 |
| C20 | C23 | 1.377439 |
| C23 | H43 | 1.081766 |
| C24 | H44 | 1.090858 |
| C24 | H46 | 1.090499 |
| C24 | H45 | 1.090699 |
| C25 | H48 | 1.091278 |
| C25 | H49 | 1.092026 |
| C25 | H47 | 1.090787 |
| C26 | C27 | 1.519046 |
| C27 | C34 | 1.530525 |
| C27 | C33 | 1.525425 |
| C27 | H50 | 1.089272 |
| C28 | C29 | 1.459050 |
| C29 | C31 | 1.386364 |
| C29 | C32 | 1.419353 |
| C30 | H52 | 1.091621 |
| C30 | H51 | 1.088181 |
| C30 | H53 | 1.091713 |
| C31 | C35 | 1.485108 |
| C32 | C36 | 1.488504 |
| C33 | H55 | 1.088714 |
| C33 | H56 | 1.089697 |
| C33 | H54 | 1.090140 |
| C34 | H57 | 1.091449 |
| C34 | H58 | 1.090012 |
| C34 | H59 | 1.088918 |
| C35 | H60 | 1.091553 |
| C35 | H61 | 1.091633 |
| C35 | H62 | 1.085571 |
| C36 | H65 | 1.089683 |
| C36 | H63 | 1.089871 |
| C36 | H64 | 1.087973 |
| C37 | H66 | 1.085054 |
| C37 | H68 | 1.090301 |
| C37 | H67 | 1.089599 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58265249 | Eh |
| Nuclear Repulsion | 4709.69306389 | Eh |
| Electronic Energy | -6670.27571638 | Eh |
| One Electron Energy | -12064.67278180 | Eh |
| Two Electron Energy | 5394.39706541 | Eh |
| Potential Energy | -3913.43629540 | Eh |
| Kinetic Energy | 1952.85364291 | Eh |
| Virial Ratio | 2.00395780 | |
| Dispersion correction | -0.044571546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.87312 | -61.06120 | 0.81191 |
| y | 10.12114 | -9.45308 | 0.66806 |
| z | 28.62515 | -29.12828 | -0.50314 |
| μ [Debye] | 2.96275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58265249 | Eh |
| Final Single Point Energy | -1960.62722404 | |
| Nuclear Repulsion | 4709.69306389 | Eh |
| Dispersion correction | -0.044571546 | Eh |
Report data
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