GENERAL INFO
| Title: | Acrinathrin_CONF214_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453139 |
| 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 | 1.331073 |
| F2 | C30 | 1.333782 |
| F3 | C30 | 1.332090 |
| F4 | C31 | 1.334255 |
| F5 | C31 | 1.331813 |
| F6 | C31 | 1.331172 |
| O7 | C21 | 1.417663 |
| O7 | C19 | 1.345521 |
| O8 | C19 | 1.203675 |
| O9 | C22 | 1.358949 |
| O9 | C26 | 1.403149 |
| O10 | C22 | 1.202586 |
| O11 | C28 | 1.363002 |
| O11 | C33 | 1.370450 |
| N12 | C24 | 1.148213 |
| C13 | C17 | 1.508797 |
| C13 | C15 | 1.510309 |
| C13 | C14 | 1.507884 |
| C13 | C16 | 1.509581 |
| C14 | H39 | 1.080410 |
| C14 | C18 | 1.461717 |
| C14 | C15 | 1.528619 |
| C15 | H40 | 1.083386 |
| C15 | C19 | 1.471909 |
| C16 | H41 | 1.090415 |
| C16 | H42 | 1.091358 |
| C16 | H43 | 1.091627 |
| C17 | H45 | 1.091281 |
| C17 | H46 | 1.086111 |
| C17 | H44 | 1.091571 |
| C18 | C20 | 1.341125 |
| C18 | H47 | 1.082090 |
| C20 | H48 | 1.082137 |
| C20 | C22 | 1.459649 |
| C21 | C23 | 1.513217 |
| C21 | H49 | 1.095143 |
| C21 | C24 | 1.464704 |
| C23 | C25 | 1.386427 |
| C23 | C27 | 1.389561 |
| C25 | H50 | 1.083828 |
| C25 | C28 | 1.389799 |
| C26 | C30 | 1.528687 |
| C26 | H51 | 1.096458 |
| C26 | C31 | 1.529335 |
| C27 | C29 | 1.386436 |
| C27 | H52 | 1.082309 |
| C28 | C32 | 1.387657 |
| C29 | C32 | 1.386410 |
| C29 | H53 | 1.082029 |
| C32 | H54 | 1.082734 |
| C33 | C34 | 1.387196 |
| C33 | C35 | 1.389814 |
| C34 | C36 | 1.387831 |
| C34 | H55 | 1.082926 |
| C35 | C37 | 1.387068 |
| C35 | H56 | 1.083052 |
| C36 | H57 | 1.082441 |
| C36 | C38 | 1.387810 |
| C37 | C38 | 1.388612 |
| C37 | H58 | 1.082465 |
| C38 | H59 | 1.082054 |
Solvation input
| CPCM Dielectric | -0.03772451Eh |
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 | -2033.59105596 | Eh |
| Nuclear Repulsion | 4017.27947138 | Eh |
| Electronic Energy | -6050.87052735 | Eh |
| One Electron Energy | -10780.74109244 | Eh |
| Two Electron Energy | 4729.87056509 | Eh |
| Potential Energy | -4059.34401443 | Eh |
| Kinetic Energy | 2025.75295847 | Eh |
| Virial Ratio | 2.00386923 | |
| Dispersion correction | -0.029277492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.58249 | 73.78254 | -0.79994 |
| y | -43.98597 | 44.01730 | 0.03133 |
| z | 26.90182 | -25.50204 | 1.39978 |
| μ [Debye] | 4.09875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59105596 | Eh |
| Final Single Point Energy | -2033.62033346 | |
| CPCM Dielectric | -0.03772451 | Eh |
| Nuclear Repulsion | 4017.27947138 | Eh |
| Dispersion correction | -0.029277492 | Eh |
Report data
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