GENERAL INFO
| Title: | Acrinathrin_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453146 |
| 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 | 1.330819 |
| F2 | C30 | 1.333698 |
| F3 | C30 | 1.331859 |
| F4 | C31 | 1.331121 |
| F5 | C31 | 1.331658 |
| F6 | C31 | 1.334150 |
| O7 | C21 | 1.420069 |
| O7 | C19 | 1.344320 |
| O8 | C19 | 1.203104 |
| O9 | C22 | 1.358561 |
| O9 | C26 | 1.403212 |
| O10 | C22 | 1.202823 |
| O11 | C28 | 1.360893 |
| O11 | C33 | 1.371289 |
| N12 | C24 | 1.148260 |
| C13 | C14 | 1.509273 |
| C13 | C17 | 1.508635 |
| C13 | C15 | 1.510575 |
| C13 | C16 | 1.508818 |
| C14 | C18 | 1.461060 |
| C14 | C15 | 1.524944 |
| C14 | H39 | 1.080070 |
| C15 | C19 | 1.472857 |
| C15 | H40 | 1.083600 |
| C16 | H43 | 1.090403 |
| C16 | H41 | 1.091468 |
| C16 | H42 | 1.091497 |
| C17 | H45 | 1.086552 |
| C17 | H46 | 1.091490 |
| C17 | H44 | 1.090968 |
| C18 | C20 | 1.341516 |
| C18 | H47 | 1.081651 |
| C20 | C22 | 1.459793 |
| C20 | H48 | 1.082316 |
| C21 | H49 | 1.095027 |
| C21 | C24 | 1.464610 |
| C21 | C23 | 1.512043 |
| C23 | C25 | 1.384750 |
| C23 | C27 | 1.390506 |
| C25 | H50 | 1.083624 |
| C25 | C28 | 1.389689 |
| C26 | C30 | 1.529113 |
| C26 | H51 | 1.096247 |
| C26 | C31 | 1.529669 |
| C27 | H52 | 1.082593 |
| C27 | C29 | 1.385318 |
| C28 | C32 | 1.388950 |
| C29 | H53 | 1.082041 |
| C29 | C32 | 1.387715 |
| C32 | H54 | 1.082405 |
| C33 | C35 | 1.386068 |
| C33 | C34 | 1.389148 |
| C34 | C36 | 1.386967 |
| C34 | H55 | 1.083033 |
| C35 | C37 | 1.388419 |
| C35 | H56 | 1.082705 |
| C36 | H57 | 1.082350 |
| C36 | C38 | 1.389018 |
| C37 | H58 | 1.082267 |
| C37 | C38 | 1.387307 |
| C38 | H59 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.03816576Eh |
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 | -2033.59084085 | Eh |
| Nuclear Repulsion | 4001.28842334 | Eh |
| Electronic Energy | -6034.87926419 | Eh |
| One Electron Energy | -10748.96082973 | Eh |
| Two Electron Energy | 4714.08156554 | Eh |
| Potential Energy | -4059.35744353 | Eh |
| Kinetic Energy | 2025.76660268 | Eh |
| Virial Ratio | 2.00386236 | |
| Dispersion correction | -0.029346095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -72.78944 | 72.06114 | -0.72829 |
| y | -49.83152 | 49.12973 | -0.70179 |
| z | 40.96043 | -38.65067 | 2.30976 |
| μ [Debye] | 6.40911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59084085 | Eh |
| Final Single Point Energy | -2033.62018694 | |
| CPCM Dielectric | -0.03816576 | Eh |
| Nuclear Repulsion | 4001.28842334 | Eh |
| Dispersion correction | -0.029346095 | Eh |
Report data
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