GENERAL INFO
| Title: | Acrinathrin_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453102 |
| 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 | 1.333243 |
| F2 | C30 | 1.330711 |
| F3 | C30 | 1.332859 |
| F4 | C31 | 1.331667 |
| F5 | C31 | 1.331578 |
| F6 | C31 | 1.332411 |
| O7 | C19 | 1.349299 |
| O7 | C21 | 1.412243 |
| O8 | C19 | 1.202362 |
| O9 | C22 | 1.353439 |
| O9 | C26 | 1.405318 |
| O10 | C22 | 1.202497 |
| O11 | C33 | 1.367641 |
| O11 | C28 | 1.366441 |
| N12 | C24 | 1.148371 |
| C13 | C14 | 1.497304 |
| C13 | C15 | 1.509075 |
| C13 | C16 | 1.511405 |
| C13 | C17 | 1.508335 |
| C14 | H39 | 1.081665 |
| C14 | C18 | 1.470304 |
| C14 | C15 | 1.536946 |
| C15 | H40 | 1.083357 |
| C15 | C19 | 1.470587 |
| C16 | H41 | 1.091545 |
| C16 | H42 | 1.091430 |
| C16 | H43 | 1.090942 |
| C17 | H46 | 1.091317 |
| C17 | H44 | 1.091554 |
| C17 | H45 | 1.085760 |
| C18 | H47 | 1.083533 |
| C18 | C20 | 1.339637 |
| C20 | H48 | 1.082683 |
| C20 | C22 | 1.463584 |
| C21 | H49 | 1.094360 |
| C21 | C23 | 1.518706 |
| C21 | C24 | 1.469800 |
| C23 | C25 | 1.389440 |
| C23 | C27 | 1.388067 |
| C25 | C28 | 1.385047 |
| C25 | H50 | 1.082037 |
| C26 | C31 | 1.529234 |
| C26 | H51 | 1.096379 |
| C26 | C30 | 1.531561 |
| C27 | C29 | 1.388285 |
| C27 | H52 | 1.082838 |
| C28 | C32 | 1.388645 |
| C29 | C32 | 1.384877 |
| C29 | H53 | 1.082070 |
| C32 | H54 | 1.082935 |
| C33 | C35 | 1.389522 |
| C33 | C34 | 1.388155 |
| C34 | H55 | 1.082643 |
| C34 | C36 | 1.387123 |
| C35 | H56 | 1.083066 |
| C35 | C37 | 1.387763 |
| C36 | C38 | 1.388189 |
| C36 | H57 | 1.082485 |
| C37 | H58 | 1.082514 |
| C37 | C38 | 1.388089 |
| C38 | H59 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.03999716Eh |
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 | -2033.58605435 | Eh |
| Nuclear Repulsion | 4670.93333294 | Eh |
| Electronic Energy | -6704.51938729 | Eh |
| One Electron Energy | -12088.54668005 | Eh |
| Two Electron Energy | 5384.02729276 | Eh |
| Potential Energy | -4059.32748251 | Eh |
| Kinetic Energy | 2025.74142816 | Eh |
| Virial Ratio | 2.00387247 | |
| Dispersion correction | -0.037948843 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.29864 | 33.33873 | 1.04009 |
| y | -3.30677 | 3.18630 | -0.12048 |
| z | 18.12535 | -18.78207 | -0.65672 |
| μ [Debye] | 3.14155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58605435 | Eh |
| Final Single Point Energy | -2033.62400319 | |
| CPCM Dielectric | -0.03999716 | Eh |
| Nuclear Repulsion | 4670.93333294 | Eh |
| Dispersion correction | -0.037948843 | Eh |
Report data
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