GENERAL INFO
| Title: | Flucythrinate_CONF312_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419338 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.351550 |
| F2 | C27 | 1.351358 |
| O3 | C16 | 1.428765 |
| O3 | C13 | 1.341491 |
| O4 | C13 | 1.198402 |
| O5 | C27 | 1.350374 |
| O5 | C19 | 1.383291 |
| O6 | C28 | 1.364439 |
| O6 | C23 | 1.359781 |
| N7 | C24 | 1.148524 |
| C8 | C9 | 1.533766 |
| C8 | C10 | 1.517865 |
| C8 | H34 | 1.094568 |
| C8 | C13 | 1.513119 |
| C9 | H35 | 1.093624 |
| C9 | C12 | 1.524502 |
| C9 | C11 | 1.525854 |
| C10 | C15 | 1.392001 |
| C10 | C14 | 1.388936 |
| C11 | H37 | 1.089821 |
| C11 | H36 | 1.092410 |
| C11 | H38 | 1.090290 |
| C12 | H39 | 1.092455 |
| C12 | H41 | 1.090308 |
| C12 | H40 | 1.089473 |
| C14 | C17 | 1.386363 |
| C14 | H42 | 1.082572 |
| C15 | H43 | 1.082224 |
| C15 | C18 | 1.384268 |
| C16 | C24 | 1.462388 |
| C16 | C20 | 1.508302 |
| C16 | H44 | 1.093993 |
| C17 | C19 | 1.383290 |
| C17 | H45 | 1.081620 |
| C18 | H46 | 1.081329 |
| C18 | C19 | 1.385224 |
| C20 | C21 | 1.386242 |
| C20 | C22 | 1.390687 |
| C21 | H47 | 1.083305 |
| C21 | C23 | 1.387743 |
| C22 | H48 | 1.082103 |
| C22 | C25 | 1.384663 |
| C23 | C26 | 1.388968 |
| C25 | C26 | 1.385647 |
| C25 | H49 | 1.081051 |
| C26 | H50 | 1.081623 |
| C27 | H51 | 1.089354 |
| C28 | C29 | 1.389234 |
| C28 | C30 | 1.387789 |
| C29 | C31 | 1.386479 |
| C29 | H52 | 1.081984 |
| C30 | C32 | 1.385506 |
| C30 | H53 | 1.081979 |
| C31 | C33 | 1.386859 |
| C31 | H54 | 1.081974 |
| C32 | C33 | 1.387034 |
| C32 | H55 | 1.081936 |
| C33 | H56 | 1.081421 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09189500 | Eh |
| Nuclear Repulsion | 3426.22207389 | Eh |
| Electronic Energy | -4986.31396889 | Eh |
| One Electron Energy | -8943.45921743 | Eh |
| Two Electron Energy | 3957.14524854 | Eh |
| Potential Energy | -3113.81853300 | Eh |
| Kinetic Energy | 1553.72663800 | Eh |
| Virial Ratio | 2.00409677 | |
| Dispersion correction | -0.034206207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.09125 | -16.38932 | -1.29807 |
| y | -15.79839 | 14.12758 | -1.67081 |
| z | 10.32973 | -10.88674 | -0.55701 |
| μ [Debye] | 5.56116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.091895 | Eh |
| Final Single Point Energy | -1560.12610121 | |
| Nuclear Repulsion | 3426.22207389 | Eh |
| Dispersion correction | -0.034206207 | Eh |
Report data
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