GENERAL INFO
| Title: | Pyflubumide_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347273 |
| 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 | 1.328209 |
| F2 | C21 | 1.331807 |
| F3 | C21 | 1.334027 |
| F4 | C22 | 1.333004 |
| F5 | C22 | 1.330650 |
| F6 | C22 | 1.335736 |
| O7 | C30 | 1.424133 |
| O7 | C13 | 1.387047 |
| O8 | C26 | 1.208953 |
| O9 | C28 | 1.212056 |
| N10 | C28 | 1.413309 |
| N10 | C26 | 1.404212 |
| N10 | C19 | 1.426707 |
| N11 | C31 | 1.337724 |
| N11 | C37 | 1.443237 |
| N11 | N12 | 1.340810 |
| N12 | C32 | 1.312280 |
| C13 | C14 | 1.539745 |
| C13 | C22 | 1.571374 |
| C13 | C21 | 1.551731 |
| C14 | C15 | 1.411593 |
| C14 | C20 | 1.398190 |
| C15 | C18 | 1.397386 |
| C15 | C16 | 1.519133 |
| C16 | H38 | 1.095375 |
| C16 | H39 | 1.084162 |
| C16 | C17 | 1.537797 |
| C17 | H40 | 1.093927 |
| C17 | C24 | 1.524768 |
| C17 | C25 | 1.523332 |
| C18 | H41 | 1.081616 |
| C18 | C19 | 1.381541 |
| C19 | C23 | 1.384332 |
| C20 | H42 | 1.078300 |
| C20 | C23 | 1.379172 |
| C23 | H43 | 1.082623 |
| C24 | H44 | 1.091716 |
| C24 | H45 | 1.092853 |
| C24 | H46 | 1.091611 |
| C25 | H47 | 1.091273 |
| C25 | H48 | 1.091417 |
| C25 | H49 | 1.091458 |
| C26 | C27 | 1.519200 |
| C27 | C34 | 1.522768 |
| C27 | C33 | 1.531516 |
| C27 | H50 | 1.089961 |
| C28 | C29 | 1.453550 |
| C29 | C31 | 1.391261 |
| C29 | C32 | 1.417886 |
| C30 | H53 | 1.091557 |
| C30 | H52 | 1.087813 |
| C30 | H51 | 1.090964 |
| C31 | C35 | 1.482260 |
| C32 | C36 | 1.486698 |
| C33 | H54 | 1.089978 |
| C33 | H56 | 1.090318 |
| C33 | H55 | 1.091544 |
| C34 | H57 | 1.089848 |
| C34 | H59 | 1.090788 |
| C34 | H58 | 1.090430 |
| C35 | H60 | 1.091787 |
| C35 | H61 | 1.090487 |
| C35 | H62 | 1.085711 |
| C36 | H63 | 1.088808 |
| C36 | H65 | 1.089977 |
| C36 | H64 | 1.091143 |
| C37 | H67 | 1.085679 |
| C37 | H66 | 1.088786 |
| C37 | H68 | 1.089971 |
Solvation input
| CPCM Dielectric | -0.03811734Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.60852148 | Eh |
| Nuclear Repulsion | 4738.58457154 | Eh |
| Electronic Energy | -6699.19309303 | Eh |
| One Electron Energy | -12122.12771847 | Eh |
| Two Electron Energy | 5422.93462545 | Eh |
| Potential Energy | -3913.37944095 | Eh |
| Kinetic Energy | 1952.77091947 | Eh |
| Virial Ratio | 2.00401358 | |
| Dispersion correction | -0.045664581 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.80459 | -55.22957 | 0.57502 |
| y | -20.53002 | 20.15799 | -0.37203 |
| z | -41.28514 | 38.52200 | -2.76314 |
| μ [Debye] | 7.23587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.60852148 | Eh |
| Final Single Point Energy | -1960.65418607 | |
| CPCM Dielectric | -0.03811734 | Eh |
| Nuclear Repulsion | 4738.58457154 | Eh |
| Dispersion correction | -0.045664581 | Eh |
Report data
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