GENERAL INFO
| Title: | Pyflubumide_CONF74_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347325 |
| 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 | 1.336323 |
| F2 | C21 | 1.328063 |
| F3 | C21 | 1.333982 |
| F4 | C22 | 1.329821 |
| F5 | C22 | 1.330107 |
| F6 | C22 | 1.330593 |
| O7 | C13 | 1.388871 |
| O7 | C30 | 1.418210 |
| O8 | C26 | 1.200700 |
| O9 | C28 | 1.211348 |
| N10 | C28 | 1.409162 |
| N10 | C26 | 1.416003 |
| N10 | C19 | 1.418988 |
| N11 | N12 | 1.337920 |
| N11 | C37 | 1.439525 |
| N11 | C31 | 1.338115 |
| N12 | C32 | 1.312147 |
| C13 | C14 | 1.540738 |
| C13 | C21 | 1.571964 |
| C13 | C22 | 1.552130 |
| C14 | C20 | 1.399562 |
| C14 | C15 | 1.408138 |
| C15 | C16 | 1.513477 |
| C15 | C18 | 1.399361 |
| C16 | H39 | 1.095698 |
| C16 | H38 | 1.082767 |
| C16 | C17 | 1.543520 |
| C17 | H40 | 1.091372 |
| C17 | C25 | 1.522453 |
| C17 | C24 | 1.525803 |
| C18 | H41 | 1.082732 |
| C18 | C19 | 1.380545 |
| C19 | C23 | 1.385839 |
| C20 | H42 | 1.077553 |
| C20 | C23 | 1.375361 |
| C23 | H43 | 1.081252 |
| C24 | H45 | 1.090715 |
| C24 | H44 | 1.092826 |
| C24 | H46 | 1.090771 |
| C25 | H47 | 1.091962 |
| C25 | H48 | 1.088258 |
| C25 | H49 | 1.093886 |
| C26 | C27 | 1.517901 |
| C27 | C33 | 1.531518 |
| C27 | H50 | 1.089198 |
| C27 | C34 | 1.524086 |
| C28 | C29 | 1.456429 |
| C29 | C31 | 1.390130 |
| C29 | C32 | 1.421607 |
| C30 | H52 | 1.091681 |
| C30 | H51 | 1.088229 |
| C30 | H53 | 1.091392 |
| C31 | C35 | 1.485212 |
| C32 | C36 | 1.488721 |
| C33 | H56 | 1.090267 |
| C33 | H55 | 1.089289 |
| C33 | H54 | 1.091976 |
| C34 | H58 | 1.089651 |
| C34 | H59 | 1.088802 |
| C34 | H57 | 1.090311 |
| C35 | H60 | 1.091805 |
| C35 | H61 | 1.084876 |
| C35 | H62 | 1.091401 |
| C36 | H64 | 1.088114 |
| C36 | H63 | 1.089922 |
| C36 | H65 | 1.089333 |
| C37 | H67 | 1.089093 |
| C37 | H68 | 1.085099 |
| C37 | H66 | 1.090624 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58167020 | Eh |
| Nuclear Repulsion | 4725.89463760 | Eh |
| Electronic Energy | -6686.47630780 | Eh |
| One Electron Energy | -12096.98841226 | Eh |
| Two Electron Energy | 5410.51210446 | Eh |
| Potential Energy | -3913.43912277 | Eh |
| Kinetic Energy | 1952.85745257 | Eh |
| Virial Ratio | 2.00395534 | |
| Dispersion correction | -0.046222059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.11971 | -63.02805 | 1.09166 |
| y | 26.14779 | -24.60764 | 1.54015 |
| z | 18.13866 | -17.79750 | 0.34116 |
| μ [Debye] | 4.87614 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.5816702 | Eh |
| Final Single Point Energy | -1960.62789226 | |
| Nuclear Repulsion | 4725.8946376 | Eh |
| Dispersion correction | -0.046222059 | Eh |
Report data
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