GENERAL INFO
| Title: | Pyflubumide_CONF607_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347197 |
| 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 | 1.336130 |
| F2 | C21 | 1.329768 |
| F3 | C21 | 1.333163 |
| F4 | C22 | 1.332407 |
| F5 | C22 | 1.328998 |
| F6 | C22 | 1.333895 |
| O7 | C30 | 1.425326 |
| O7 | C13 | 1.389191 |
| O8 | C26 | 1.210088 |
| O9 | C28 | 1.212073 |
| N10 | C26 | 1.402350 |
| N10 | C19 | 1.421831 |
| N10 | C28 | 1.409426 |
| N11 | C31 | 1.339891 |
| N11 | N12 | 1.340144 |
| N11 | C37 | 1.443899 |
| N12 | C32 | 1.315404 |
| C13 | C14 | 1.538443 |
| C13 | C21 | 1.568063 |
| C13 | C22 | 1.554306 |
| C14 | C15 | 1.413108 |
| C14 | C20 | 1.398845 |
| C15 | C16 | 1.518058 |
| C15 | C18 | 1.393991 |
| C16 | H39 | 1.083438 |
| C16 | H38 | 1.094763 |
| C16 | C17 | 1.536855 |
| C17 | C25 | 1.522568 |
| C17 | C24 | 1.524310 |
| C17 | H40 | 1.094135 |
| C18 | H41 | 1.081835 |
| C18 | C19 | 1.381284 |
| C19 | C23 | 1.381874 |
| C20 | C23 | 1.379678 |
| C20 | H42 | 1.077465 |
| C23 | H43 | 1.082332 |
| C24 | H45 | 1.091571 |
| C24 | H46 | 1.092687 |
| C24 | H44 | 1.091078 |
| C25 | H47 | 1.091777 |
| C25 | H48 | 1.091347 |
| C25 | H49 | 1.091380 |
| C26 | C27 | 1.512658 |
| C27 | C34 | 1.523022 |
| C27 | H50 | 1.089324 |
| C27 | C33 | 1.532338 |
| C28 | C29 | 1.461267 |
| C29 | C32 | 1.413029 |
| C29 | C31 | 1.386760 |
| C30 | H52 | 1.091155 |
| C30 | H53 | 1.087449 |
| C30 | H51 | 1.090492 |
| C31 | C35 | 1.482435 |
| C32 | C36 | 1.486297 |
| C33 | H55 | 1.089893 |
| C33 | H56 | 1.090796 |
| C33 | H54 | 1.090350 |
| C34 | H59 | 1.089821 |
| C34 | H57 | 1.090307 |
| C34 | H58 | 1.090713 |
| C35 | H60 | 1.091127 |
| C35 | H62 | 1.091739 |
| C35 | H61 | 1.087058 |
| C36 | H65 | 1.089279 |
| C36 | H64 | 1.090588 |
| C36 | H63 | 1.092876 |
| C37 | H66 | 1.085109 |
| C37 | H68 | 1.088629 |
| C37 | H67 | 1.089054 |
Solvation input
| CPCM Dielectric | -0.05567195Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.59263432 | Eh |
| Nuclear Repulsion | 4828.06071550 | Eh |
| Electronic Energy | -6788.65334982 | Eh |
| One Electron Energy | -12299.63098375 | Eh |
| Two Electron Energy | 5510.97763393 | Eh |
| Potential Energy | -3913.39749744 | Eh |
| Kinetic Energy | 1952.80486312 | Eh |
| Virial Ratio | 2.00398799 | |
| Dispersion correction | -0.047305043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.22323 | -44.98954 | -2.76632 |
| y | 5.48678 | -6.43122 | -0.94444 |
| z | 35.21767 | -34.61710 | 0.60056 |
| μ [Debye] | 7.58511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.59263432 | Eh |
| Final Single Point Energy | -1960.63993936 | |
| CPCM Dielectric | -0.05567195 | Eh |
| Nuclear Repulsion | 4828.0607155 | Eh |
| Dispersion correction | -0.047305043 | Eh |
Report data
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