GENERAL INFO
| Title: | Acrinathrin_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453193 |
| 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 | 1.333720 |
| F2 | C30 | 1.330683 |
| F3 | C30 | 1.332121 |
| F4 | C31 | 1.333916 |
| F5 | C31 | 1.332108 |
| F6 | C31 | 1.330853 |
| O7 | C19 | 1.349445 |
| O7 | C21 | 1.420295 |
| O8 | C19 | 1.203438 |
| O9 | C22 | 1.356685 |
| O9 | C26 | 1.404351 |
| O10 | C22 | 1.201469 |
| O11 | C33 | 1.371273 |
| O11 | C28 | 1.363336 |
| N12 | C24 | 1.148512 |
| C13 | C15 | 1.524974 |
| C13 | C16 | 1.508931 |
| C13 | C17 | 1.508136 |
| C13 | C14 | 1.489054 |
| C14 | C15 | 1.513499 |
| C14 | C18 | 1.479932 |
| C14 | H39 | 1.088086 |
| C15 | C19 | 1.470065 |
| C15 | H40 | 1.083265 |
| C16 | H42 | 1.091847 |
| C16 | H43 | 1.091586 |
| C16 | H41 | 1.090803 |
| C17 | H44 | 1.091616 |
| C17 | H45 | 1.087281 |
| C17 | H46 | 1.092052 |
| C18 | H47 | 1.085702 |
| C18 | C20 | 1.334815 |
| C20 | C22 | 1.462047 |
| C20 | H48 | 1.082434 |
| C21 | H49 | 1.094443 |
| C21 | C24 | 1.463683 |
| C21 | C23 | 1.513091 |
| C23 | C25 | 1.391321 |
| C23 | C27 | 1.386583 |
| C25 | C28 | 1.386054 |
| C25 | H50 | 1.083509 |
| C26 | H51 | 1.096554 |
| C26 | C31 | 1.529328 |
| C26 | C30 | 1.528134 |
| C27 | H52 | 1.082414 |
| C27 | C29 | 1.389320 |
| C28 | C32 | 1.389648 |
| C29 | H53 | 1.081904 |
| C29 | C32 | 1.383318 |
| C32 | H54 | 1.082651 |
| C33 | C34 | 1.386229 |
| C33 | C35 | 1.389554 |
| C34 | H55 | 1.082787 |
| C34 | C36 | 1.388623 |
| C35 | C37 | 1.386678 |
| C35 | H56 | 1.083092 |
| C36 | H57 | 1.082369 |
| C36 | C38 | 1.387524 |
| C37 | H58 | 1.082322 |
| C37 | C38 | 1.389519 |
| C38 | H59 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.03612846Eh |
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 | -2033.58706920 | Eh |
| Nuclear Repulsion | 4486.51679045 | Eh |
| Electronic Energy | -6520.10385965 | Eh |
| One Electron Energy | -11720.72101396 | Eh |
| Two Electron Energy | 5200.61715431 | Eh |
| Potential Energy | -4059.34735593 | Eh |
| Kinetic Energy | 2025.76028673 | Eh |
| Virial Ratio | 2.00386363 | |
| Dispersion correction | -0.036343809 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.77471 | 58.74239 | -2.03232 |
| y | -17.39389 | 17.45371 | 0.05982 |
| z | 49.04451 | -46.17254 | 2.87197 |
| μ [Debye] | 8.94414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5870692 | Eh |
| Final Single Point Energy | -2033.62341301 | |
| CPCM Dielectric | -0.03612846 | Eh |
| Nuclear Repulsion | 4486.51679045 | Eh |
| Dispersion correction | -0.036343809 | Eh |
Report data
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