GENERAL INFO
| Title: | Acrinathrin_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453087 |
| 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 | 1.333957 |
| F2 | C30 | 1.331213 |
| F3 | C30 | 1.331132 |
| F4 | C31 | 1.331833 |
| F5 | C31 | 1.331842 |
| F6 | C31 | 1.332505 |
| O7 | C19 | 1.342431 |
| O7 | C21 | 1.423903 |
| O8 | C19 | 1.204305 |
| O9 | C22 | 1.359124 |
| O9 | C26 | 1.403041 |
| O10 | C22 | 1.201812 |
| O11 | C33 | 1.369941 |
| O11 | C28 | 1.362140 |
| N12 | C24 | 1.148774 |
| C13 | C17 | 1.507505 |
| C13 | C16 | 1.509136 |
| C13 | C14 | 1.491151 |
| C13 | C15 | 1.522190 |
| C14 | H39 | 1.085331 |
| C14 | C15 | 1.520510 |
| C14 | C18 | 1.476167 |
| C15 | C19 | 1.469829 |
| C15 | H40 | 1.083595 |
| C16 | H41 | 1.091374 |
| C16 | H42 | 1.090640 |
| C16 | H43 | 1.091710 |
| C17 | H46 | 1.087520 |
| C17 | H45 | 1.091673 |
| C17 | H44 | 1.091344 |
| C18 | C20 | 1.337812 |
| C18 | H47 | 1.084534 |
| C20 | C22 | 1.459125 |
| C20 | H48 | 1.082053 |
| C21 | C24 | 1.467633 |
| C21 | H49 | 1.092939 |
| C21 | C23 | 1.510856 |
| C23 | C27 | 1.390363 |
| C23 | C25 | 1.388618 |
| C25 | H50 | 1.082084 |
| C25 | C28 | 1.388353 |
| C26 | C30 | 1.529352 |
| C26 | C31 | 1.527521 |
| C26 | H51 | 1.096721 |
| C27 | C29 | 1.386158 |
| C27 | H52 | 1.082962 |
| C28 | C32 | 1.388355 |
| C29 | C32 | 1.384809 |
| C29 | H53 | 1.081968 |
| C32 | H54 | 1.082686 |
| C33 | C34 | 1.387443 |
| C33 | C35 | 1.390522 |
| C34 | C36 | 1.387478 |
| C34 | H55 | 1.082864 |
| C35 | H56 | 1.082131 |
| C35 | C37 | 1.387156 |
| C36 | C38 | 1.387625 |
| C36 | H57 | 1.082347 |
| C37 | H58 | 1.082394 |
| C37 | C38 | 1.388303 |
| C38 | H59 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.04147022Eh |
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 | -2033.58669241 | Eh |
| Nuclear Repulsion | 4623.35600946 | Eh |
| Electronic Energy | -6656.94270186 | Eh |
| One Electron Energy | -11994.84885324 | Eh |
| Two Electron Energy | 5337.90615138 | Eh |
| Potential Energy | -4059.35607001 | Eh |
| Kinetic Energy | 2025.76937760 | Eh |
| Virial Ratio | 2.00385894 | |
| Dispersion correction | -0.037039053 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.35320 | 51.04371 | -0.30949 |
| y | 12.02980 | -9.79731 | 2.23250 |
| z | 21.33245 | -22.11122 | -0.77877 |
| μ [Debye] | 6.06117 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58669241 | Eh |
| Final Single Point Energy | -2033.62373146 | |
| CPCM Dielectric | -0.04147022 | Eh |
| Nuclear Repulsion | 4623.35600946 | Eh |
| Dispersion correction | -0.037039053 | Eh |
Report data
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