GENERAL INFO
| Title: | Acrinathrin_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453228 |
| 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 | 1.330842 |
| F2 | C30 | 1.331904 |
| F3 | C30 | 1.333359 |
| F4 | C31 | 1.333332 |
| F5 | C31 | 1.331907 |
| F6 | C31 | 1.331576 |
| O7 | C19 | 1.348802 |
| O7 | C21 | 1.418768 |
| O8 | C19 | 1.203995 |
| O9 | C22 | 1.356435 |
| O9 | C26 | 1.403185 |
| O10 | C22 | 1.201686 |
| O11 | C33 | 1.371805 |
| O11 | C28 | 1.361462 |
| N12 | C24 | 1.148835 |
| C13 | C14 | 1.489220 |
| C13 | C17 | 1.507676 |
| C13 | C15 | 1.523882 |
| C13 | C16 | 1.508840 |
| C14 | C18 | 1.479737 |
| C14 | C15 | 1.512203 |
| C14 | H39 | 1.088117 |
| C15 | H40 | 1.083333 |
| C15 | C19 | 1.469768 |
| C16 | H43 | 1.091564 |
| C16 | H41 | 1.090767 |
| C16 | H42 | 1.091936 |
| C17 | H45 | 1.087868 |
| C17 | H44 | 1.091807 |
| C17 | H46 | 1.091298 |
| C18 | H47 | 1.085896 |
| C18 | C20 | 1.335304 |
| C20 | C22 | 1.461663 |
| C20 | H48 | 1.082572 |
| C21 | H49 | 1.093310 |
| C21 | C24 | 1.469236 |
| C21 | C23 | 1.507156 |
| C23 | C27 | 1.389958 |
| C23 | C25 | 1.387288 |
| C25 | C28 | 1.390469 |
| C25 | H50 | 1.083182 |
| C26 | C31 | 1.530522 |
| C26 | H51 | 1.096314 |
| C26 | C30 | 1.530500 |
| C27 | H52 | 1.083043 |
| C27 | C29 | 1.385621 |
| C28 | C32 | 1.387901 |
| C29 | C32 | 1.386715 |
| C29 | H53 | 1.081986 |
| C32 | H54 | 1.082720 |
| C33 | C35 | 1.386370 |
| C33 | C34 | 1.389739 |
| C34 | C36 | 1.386982 |
| C34 | H55 | 1.083488 |
| C35 | H56 | 1.083269 |
| C35 | C37 | 1.388680 |
| C36 | H57 | 1.082806 |
| C36 | C38 | 1.389533 |
| C37 | H58 | 1.082650 |
| C37 | C38 | 1.388068 |
| C38 | H59 | 1.082108 |
Solvation input
| CPCM Dielectric | -0.03662399Eh |
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 | -2033.58826793 | Eh |
| Nuclear Repulsion | 4318.73287561 | Eh |
| Electronic Energy | -6352.32114353 | Eh |
| One Electron Energy | -11386.45313245 | Eh |
| Two Electron Energy | 5034.13198892 | Eh |
| Potential Energy | -4059.34937382 | Eh |
| Kinetic Energy | 2025.76110590 | Eh |
| Virial Ratio | 2.00386381 | |
| Dispersion correction | -0.032201200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.28744 | 61.39672 | -2.89072 |
| y | -17.02038 | 17.46859 | 0.44822 |
| z | 32.56718 | -30.95943 | 1.60775 |
| μ [Debye] | 8.48443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58826793 | Eh |
| Final Single Point Energy | -2033.62046913 | |
| CPCM Dielectric | -0.03662399 | Eh |
| Nuclear Repulsion | 4318.73287561 | Eh |
| Dispersion correction | -0.032201200 | Eh |
Report data
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