GENERAL INFO
| Title: | Acrinathrin_CONF405_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453191 |
| 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 | 1.331247 |
| F2 | C30 | 1.333572 |
| F3 | C30 | 1.331630 |
| F4 | C31 | 1.332909 |
| F5 | C31 | 1.332827 |
| F6 | C31 | 1.330466 |
| O7 | C21 | 1.421267 |
| O7 | C19 | 1.343741 |
| O8 | C19 | 1.204078 |
| O9 | C22 | 1.361322 |
| O9 | C26 | 1.402336 |
| O10 | C22 | 1.201866 |
| O11 | C33 | 1.369755 |
| O11 | C28 | 1.360932 |
| N12 | C24 | 1.148261 |
| C13 | C15 | 1.522159 |
| C13 | C14 | 1.492542 |
| C13 | C17 | 1.507621 |
| C13 | C16 | 1.510044 |
| C14 | C15 | 1.519389 |
| C14 | H39 | 1.085067 |
| C14 | C18 | 1.476485 |
| C15 | H40 | 1.083497 |
| C15 | C19 | 1.469434 |
| C16 | H41 | 1.090504 |
| C16 | H42 | 1.091639 |
| C16 | H43 | 1.091452 |
| C17 | H46 | 1.091717 |
| C17 | H44 | 1.087304 |
| C17 | H45 | 1.091349 |
| C18 | C20 | 1.338448 |
| C18 | H47 | 1.084549 |
| C20 | H48 | 1.081996 |
| C20 | C22 | 1.459328 |
| C21 | H49 | 1.095242 |
| C21 | C23 | 1.511125 |
| C21 | C24 | 1.464704 |
| C23 | C25 | 1.384913 |
| C23 | C27 | 1.390465 |
| C25 | C28 | 1.389543 |
| C25 | H50 | 1.083486 |
| C26 | H51 | 1.096755 |
| C26 | C31 | 1.529942 |
| C26 | C30 | 1.530648 |
| C27 | C29 | 1.385482 |
| C27 | H52 | 1.082862 |
| C28 | C32 | 1.388734 |
| C29 | C32 | 1.388221 |
| C29 | H53 | 1.082055 |
| C32 | H54 | 1.082389 |
| C33 | C34 | 1.386880 |
| C33 | C35 | 1.389420 |
| C34 | C36 | 1.387935 |
| C34 | H55 | 1.082850 |
| C35 | H56 | 1.083072 |
| C35 | C37 | 1.387345 |
| C36 | C38 | 1.387683 |
| C36 | H57 | 1.082413 |
| C37 | H58 | 1.082379 |
| C37 | C38 | 1.388936 |
| C38 | H59 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03934118Eh |
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 | -2033.58938722 | Eh |
| Nuclear Repulsion | 4173.08282633 | Eh |
| Electronic Energy | -6206.67221355 | Eh |
| One Electron Energy | -11093.20405707 | Eh |
| Two Electron Energy | 4886.53184352 | Eh |
| Potential Energy | -4059.33768014 | Eh |
| Kinetic Energy | 2025.74829292 | Eh |
| Virial Ratio | 2.00387071 | |
| Dispersion correction | -0.030325722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -66.51762 | 65.32047 | -1.19715 |
| y | -33.31343 | 33.40231 | 0.08888 |
| z | 47.50332 | -44.15641 | 3.34691 |
| μ [Debye] | 9.03781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58938722 | Eh |
| Final Single Point Energy | -2033.61971294 | |
| CPCM Dielectric | -0.03934118 | Eh |
| Nuclear Repulsion | 4173.08282633 | Eh |
| Dispersion correction | -0.030325722 | Eh |
Report data
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