GENERAL INFO
| Title: | Pyflubumide_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347336 |
| 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 | 1.330348 |
| F2 | C21 | 1.330917 |
| F3 | C21 | 1.329409 |
| F4 | C22 | 1.335601 |
| F5 | C22 | 1.334979 |
| F6 | C22 | 1.328242 |
| O7 | C13 | 1.388219 |
| O7 | C30 | 1.416227 |
| O8 | C26 | 1.200996 |
| O9 | C28 | 1.210373 |
| N10 | C28 | 1.404983 |
| N10 | C19 | 1.420504 |
| N10 | C26 | 1.416616 |
| N11 | N12 | 1.336603 |
| N11 | C31 | 1.340662 |
| N11 | C37 | 1.439361 |
| N12 | C32 | 1.312481 |
| C13 | C14 | 1.537750 |
| C13 | C22 | 1.572142 |
| C13 | C21 | 1.553230 |
| C14 | C15 | 1.409578 |
| C14 | C20 | 1.397228 |
| C15 | C18 | 1.393874 |
| C15 | C16 | 1.517643 |
| C16 | H38 | 1.096322 |
| C16 | H39 | 1.084545 |
| C16 | C17 | 1.538981 |
| C17 | C25 | 1.523698 |
| C17 | H40 | 1.094886 |
| C17 | C24 | 1.525510 |
| C18 | H41 | 1.081679 |
| C18 | C19 | 1.380279 |
| C19 | C23 | 1.383364 |
| C20 | H42 | 1.078040 |
| C20 | C23 | 1.378219 |
| C23 | H43 | 1.081529 |
| C24 | H44 | 1.092082 |
| C24 | H45 | 1.090498 |
| C24 | H46 | 1.091726 |
| C25 | H48 | 1.089787 |
| C25 | H47 | 1.090809 |
| C25 | H49 | 1.091158 |
| C26 | C27 | 1.517598 |
| C27 | C34 | 1.531807 |
| C27 | C33 | 1.524131 |
| C27 | H50 | 1.088853 |
| C28 | C29 | 1.461932 |
| C29 | C32 | 1.419030 |
| C29 | C31 | 1.386314 |
| C30 | H52 | 1.091929 |
| C30 | H53 | 1.088098 |
| C30 | H51 | 1.091700 |
| C31 | C35 | 1.485614 |
| C32 | C36 | 1.489145 |
| C33 | H56 | 1.090258 |
| C33 | H54 | 1.088767 |
| C33 | H55 | 1.089631 |
| C34 | H59 | 1.090292 |
| C34 | H57 | 1.089226 |
| C34 | H58 | 1.091955 |
| C35 | H61 | 1.091636 |
| C35 | H62 | 1.091644 |
| C35 | H60 | 1.085486 |
| C36 | H63 | 1.090550 |
| C36 | H64 | 1.089353 |
| C36 | H65 | 1.088297 |
| C37 | H66 | 1.085193 |
| C37 | H68 | 1.090647 |
| C37 | H67 | 1.089201 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58234654 | Eh |
| Nuclear Repulsion | 4720.15502925 | Eh |
| Electronic Energy | -6680.73737579 | Eh |
| One Electron Energy | -12085.61140094 | Eh |
| Two Electron Energy | 5404.87402514 | Eh |
| Potential Energy | -3913.43299445 | Eh |
| Kinetic Energy | 1952.85064791 | Eh |
| Virial Ratio | 2.00395919 | |
| Dispersion correction | -0.044467137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.78934 | -59.80831 | 0.98103 |
| y | -1.63476 | 3.18069 | 1.54593 |
| z | 29.80936 | -30.32240 | -0.51304 |
| μ [Debye] | 4.83311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58234654 | Eh |
| Final Single Point Energy | -1960.62681368 | |
| Nuclear Repulsion | 4720.15502925 | Eh |
| Dispersion correction | -0.044467137 | Eh |
Report data
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