GENERAL INFO
| Title: | Acrinathrin_CONF54_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453075 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H21F6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C30 | 1.336992 |
| F2 | C30 | 1.327522 |
| F3 | C30 | 1.329686 |
| F4 | C31 | 1.332916 |
| F5 | C31 | 1.328878 |
| F6 | C31 | 1.331047 |
| O7 | C19 | 1.350994 |
| O7 | C21 | 1.409100 |
| O8 | C19 | 1.198938 |
| O9 | C22 | 1.355327 |
| O9 | C26 | 1.404781 |
| O10 | C22 | 1.198330 |
| O11 | C33 | 1.366844 |
| O11 | C28 | 1.360349 |
| N12 | C24 | 1.148673 |
| C13 | C17 | 1.509239 |
| C13 | C16 | 1.510621 |
| C13 | C15 | 1.519056 |
| C13 | C14 | 1.492508 |
| C14 | C18 | 1.480700 |
| C14 | H39 | 1.087626 |
| C14 | C15 | 1.511039 |
| C15 | H40 | 1.082829 |
| C15 | C19 | 1.472853 |
| C16 | H42 | 1.091463 |
| C16 | H43 | 1.091575 |
| C16 | H41 | 1.090652 |
| C17 | H45 | 1.086727 |
| C17 | H44 | 1.091785 |
| C17 | H46 | 1.091267 |
| C18 | H47 | 1.085691 |
| C18 | C20 | 1.333483 |
| C20 | C22 | 1.467538 |
| C20 | H48 | 1.081844 |
| C21 | H49 | 1.095662 |
| C21 | C24 | 1.466700 |
| C21 | C23 | 1.515558 |
| C23 | C25 | 1.385575 |
| C23 | C27 | 1.388619 |
| C25 | C28 | 1.389713 |
| C25 | H50 | 1.080380 |
| C26 | H51 | 1.097027 |
| C26 | C31 | 1.530059 |
| C26 | C30 | 1.531550 |
| C27 | H52 | 1.082877 |
| C27 | C29 | 1.385604 |
| C28 | C32 | 1.387251 |
| C29 | H53 | 1.081606 |
| C29 | C32 | 1.385208 |
| C32 | H54 | 1.081777 |
| C33 | C35 | 1.386062 |
| C33 | C34 | 1.389860 |
| C34 | H55 | 1.082537 |
| C34 | C36 | 1.385598 |
| C35 | C37 | 1.387380 |
| C35 | H56 | 1.082047 |
| C36 | H57 | 1.082286 |
| C36 | C38 | 1.388568 |
| C37 | H58 | 1.081907 |
| C37 | C38 | 1.386559 |
| C38 | H59 | 1.081681 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56005485 | Eh |
| Nuclear Repulsion | 4492.94634613 | Eh |
| Electronic Energy | -6526.50640097 | Eh |
| One Electron Energy | -11733.02909147 | Eh |
| Two Electron Energy | 5206.52269049 | Eh |
| Potential Energy | -4059.39423651 | Eh |
| Kinetic Energy | 2025.83418166 | Eh |
| Virial Ratio | 2.00381368 | |
| Dispersion correction | -0.036276738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.19980 | 59.73441 | -1.46539 |
| y | -14.64706 | 14.65563 | 0.00857 |
| z | 47.87917 | -45.59641 | 2.28276 |
| μ [Debye] | 6.89499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56005485 | Eh |
| Final Single Point Energy | -2033.59633158 | |
| Nuclear Repulsion | 4492.94634613 | Eh |
| Dispersion correction | -0.036276738 | Eh |
Report data
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