GENERAL INFO
| Title: | Acrinathrin_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453195 |
| 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 | 1.333123 |
| F2 | C30 | 1.331623 |
| F3 | C30 | 1.331862 |
| F4 | C31 | 1.334017 |
| F5 | C31 | 1.331867 |
| F6 | C31 | 1.330459 |
| O7 | C21 | 1.418461 |
| O7 | C19 | 1.350234 |
| O8 | C19 | 1.203090 |
| O9 | C22 | 1.355715 |
| O9 | C26 | 1.404137 |
| O10 | C22 | 1.201993 |
| O11 | C33 | 1.372110 |
| O11 | C28 | 1.362574 |
| N12 | C24 | 1.148504 |
| C13 | C16 | 1.509431 |
| C13 | C15 | 1.524400 |
| C13 | C14 | 1.488688 |
| C13 | C17 | 1.507796 |
| C14 | C18 | 1.479414 |
| C14 | H39 | 1.088033 |
| C14 | C15 | 1.514546 |
| C15 | H40 | 1.083108 |
| C15 | C19 | 1.469395 |
| C16 | H42 | 1.091769 |
| C16 | H43 | 1.091556 |
| C16 | H41 | 1.090796 |
| C17 | H44 | 1.091730 |
| C17 | H45 | 1.087344 |
| C17 | H46 | 1.091882 |
| C18 | H47 | 1.085753 |
| C18 | C20 | 1.335290 |
| C20 | C22 | 1.462035 |
| C20 | H48 | 1.082391 |
| C21 | H49 | 1.095012 |
| C21 | C24 | 1.465767 |
| C21 | C23 | 1.513013 |
| C23 | C25 | 1.391015 |
| C23 | C27 | 1.386551 |
| C25 | H50 | 1.083000 |
| C25 | C28 | 1.386209 |
| C26 | H51 | 1.096393 |
| C26 | C31 | 1.528349 |
| C26 | C30 | 1.528087 |
| C27 | C29 | 1.389563 |
| C27 | H52 | 1.082396 |
| C28 | C32 | 1.389912 |
| C29 | H53 | 1.081886 |
| C29 | C32 | 1.383173 |
| C32 | H54 | 1.082685 |
| C33 | C35 | 1.386039 |
| C33 | C34 | 1.389670 |
| C34 | C36 | 1.386590 |
| C34 | H55 | 1.083159 |
| C35 | H56 | 1.082871 |
| C35 | C37 | 1.388936 |
| C36 | H57 | 1.082417 |
| C36 | C38 | 1.389652 |
| C37 | H58 | 1.082395 |
| C37 | C38 | 1.387509 |
| C38 | H59 | 1.082082 |
Solvation input
| CPCM Dielectric | -0.03601394Eh |
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 | -2033.58701760 | Eh |
| Nuclear Repulsion | 4482.90621474 | Eh |
| Electronic Energy | -6516.49323234 | Eh |
| One Electron Energy | -11713.49825104 | Eh |
| Two Electron Energy | 5197.00501870 | Eh |
| Potential Energy | -4059.35056188 | Eh |
| Kinetic Energy | 2025.76354428 | Eh |
| Virial Ratio | 2.00386199 | |
| Dispersion correction | -0.036267714 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.04819 | 61.92850 | -2.11969 |
| y | -13.30838 | 13.60999 | 0.30161 |
| z | 46.00545 | -43.29798 | 2.70747 |
| μ [Debye] | 8.77360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5870176 | Eh |
| Final Single Point Energy | -2033.62328531 | |
| CPCM Dielectric | -0.03601394 | Eh |
| Nuclear Repulsion | 4482.90621474 | Eh |
| Dispersion correction | -0.036267714 | Eh |
Report data
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