GENERAL INFO
| Title: | Acrinathrin_CONF333_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453173 |
| 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 | 1.333768 |
| F2 | C30 | 1.331810 |
| F3 | C30 | 1.330919 |
| F4 | C31 | 1.331753 |
| F5 | C31 | 1.331964 |
| F6 | C31 | 1.333423 |
| O7 | C21 | 1.419467 |
| O7 | C19 | 1.343945 |
| O8 | C19 | 1.204285 |
| O9 | C22 | 1.359919 |
| O9 | C26 | 1.403748 |
| O10 | C22 | 1.202498 |
| O11 | C33 | 1.372500 |
| O11 | C28 | 1.359533 |
| N12 | C24 | 1.148920 |
| C13 | C17 | 1.509234 |
| C13 | C15 | 1.503856 |
| C13 | C16 | 1.510516 |
| C13 | C14 | 1.508893 |
| C14 | C18 | 1.460897 |
| C14 | H39 | 1.080323 |
| C14 | C15 | 1.536906 |
| C15 | H40 | 1.083487 |
| C15 | C19 | 1.473698 |
| C16 | H41 | 1.091738 |
| C16 | H42 | 1.090518 |
| C16 | H43 | 1.091266 |
| C17 | H45 | 1.085477 |
| C17 | H46 | 1.091397 |
| C17 | H44 | 1.091044 |
| C18 | C20 | 1.341548 |
| C18 | H47 | 1.082724 |
| C20 | H48 | 1.082205 |
| C20 | C22 | 1.460444 |
| C21 | C24 | 1.470154 |
| C21 | H49 | 1.094544 |
| C21 | C23 | 1.508334 |
| C23 | C27 | 1.385414 |
| C23 | C25 | 1.391797 |
| C25 | H50 | 1.083369 |
| C25 | C28 | 1.386817 |
| C26 | C31 | 1.529652 |
| C26 | C30 | 1.528854 |
| C26 | H51 | 1.096488 |
| C27 | C29 | 1.389551 |
| C27 | H52 | 1.082501 |
| C28 | C32 | 1.392640 |
| C29 | H53 | 1.081929 |
| C29 | C32 | 1.382458 |
| C32 | H54 | 1.082818 |
| C33 | C34 | 1.389049 |
| C33 | C35 | 1.386359 |
| C34 | C36 | 1.387042 |
| C34 | H55 | 1.083286 |
| C35 | H56 | 1.082952 |
| C35 | C37 | 1.388370 |
| C36 | H57 | 1.082415 |
| C36 | C38 | 1.389297 |
| C37 | C38 | 1.387701 |
| C37 | H58 | 1.082479 |
| C38 | H59 | 1.082112 |
Solvation input
| CPCM Dielectric | -0.03857448Eh |
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 | -2033.59132793 | Eh |
| Nuclear Repulsion | 4145.24288487 | Eh |
| Electronic Energy | -6178.83421280 | Eh |
| One Electron Energy | -11037.43442136 | Eh |
| Two Electron Energy | 4858.60020857 | Eh |
| Potential Energy | -4059.32433701 | Eh |
| Kinetic Energy | 2025.73300908 | Eh |
| Virial Ratio | 2.00387925 | |
| Dispersion correction | -0.028697639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -69.27894 | 67.23218 | -2.04676 |
| y | -16.02769 | 16.37540 | 0.34771 |
| z | -18.95998 | 16.91128 | -2.04870 |
| μ [Debye] | 7.41374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59132793 | Eh |
| Final Single Point Energy | -2033.62002557 | |
| CPCM Dielectric | -0.03857448 | Eh |
| Nuclear Repulsion | 4145.24288487 | Eh |
| Dispersion correction | -0.028697639 | Eh |
Report data
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