GENERAL INFO
| Title: | Acrinathrin_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453216 |
| 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 | 1.334009 |
| F2 | C30 | 1.330034 |
| F3 | C30 | 1.332500 |
| F4 | C31 | 1.333253 |
| F5 | C31 | 1.331314 |
| F6 | C31 | 1.331134 |
| O7 | C19 | 1.350037 |
| O7 | C21 | 1.414398 |
| O8 | C19 | 1.202726 |
| O9 | C26 | 1.403315 |
| O9 | C22 | 1.355690 |
| O10 | C22 | 1.201645 |
| O11 | C33 | 1.371449 |
| O11 | C28 | 1.363076 |
| N12 | C24 | 1.148792 |
| C13 | C15 | 1.523254 |
| C13 | C17 | 1.507642 |
| C13 | C14 | 1.488263 |
| C13 | C16 | 1.508437 |
| C14 | H39 | 1.088037 |
| C14 | C15 | 1.514679 |
| C14 | C18 | 1.479017 |
| C15 | H40 | 1.083119 |
| C15 | C19 | 1.470142 |
| C16 | H41 | 1.090831 |
| C16 | H42 | 1.091731 |
| C16 | H43 | 1.091404 |
| C17 | H44 | 1.091683 |
| C17 | H46 | 1.091288 |
| C17 | H45 | 1.087542 |
| C18 | H47 | 1.085738 |
| C18 | C20 | 1.334725 |
| C20 | H48 | 1.082373 |
| C20 | C22 | 1.461401 |
| C21 | C23 | 1.510887 |
| C21 | C24 | 1.467968 |
| C21 | H49 | 1.093697 |
| C23 | C27 | 1.388338 |
| C23 | C25 | 1.388273 |
| C25 | H50 | 1.082872 |
| C25 | C28 | 1.387551 |
| C26 | H51 | 1.096563 |
| C26 | C30 | 1.528739 |
| C26 | C31 | 1.527786 |
| C27 | H52 | 1.082835 |
| C27 | C29 | 1.386963 |
| C28 | C32 | 1.390360 |
| C29 | H53 | 1.081991 |
| C29 | C32 | 1.385709 |
| C32 | H54 | 1.082648 |
| C33 | C34 | 1.386330 |
| C33 | C35 | 1.389180 |
| C34 | H55 | 1.082814 |
| C34 | C36 | 1.388473 |
| C35 | C37 | 1.386868 |
| C35 | H56 | 1.083205 |
| C36 | C38 | 1.387637 |
| C36 | H57 | 1.082347 |
| C37 | C38 | 1.389206 |
| C37 | H58 | 1.082338 |
| C38 | H59 | 1.082076 |
Solvation input
| CPCM Dielectric | -0.03675164Eh |
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 | -2033.58722269 | Eh |
| Nuclear Repulsion | 4321.60139359 | Eh |
| Electronic Energy | -6355.18861628 | Eh |
| One Electron Energy | -11391.67015938 | Eh |
| Two Electron Energy | 5036.48154310 | Eh |
| Potential Energy | -4059.36326742 | Eh |
| Kinetic Energy | 2025.77604473 | Eh |
| Virial Ratio | 2.00385589 | |
| Dispersion correction | -0.032822748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -72.18641 | 69.12696 | -3.05945 |
| y | -26.16162 | 26.18280 | 0.02118 |
| z | -3.12900 | 3.61282 | 0.48382 |
| μ [Debye] | 7.87331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58722269 | Eh |
| Final Single Point Energy | -2033.62004544 | |
| CPCM Dielectric | -0.03675164 | Eh |
| Nuclear Repulsion | 4321.60139359 | Eh |
| Dispersion correction | -0.032822748 | Eh |
Report data
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