GENERAL INFO
| Title: | Acrinathrin_CONF365_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453180 |
| 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 | 1.333688 |
| F2 | C30 | 1.331420 |
| F3 | C30 | 1.331067 |
| F4 | C31 | 1.331392 |
| F5 | C31 | 1.333497 |
| F6 | C31 | 1.331808 |
| O7 | C21 | 1.421077 |
| O7 | C19 | 1.342926 |
| O8 | C19 | 1.204561 |
| O9 | C22 | 1.358463 |
| O9 | C26 | 1.403088 |
| O10 | C22 | 1.202781 |
| O11 | C28 | 1.360545 |
| O11 | C33 | 1.371864 |
| N12 | C24 | 1.148636 |
| C13 | C17 | 1.508590 |
| C13 | C16 | 1.510717 |
| C13 | C15 | 1.504311 |
| C13 | C14 | 1.507646 |
| C14 | C18 | 1.460681 |
| C14 | H39 | 1.079946 |
| C14 | C15 | 1.535070 |
| C15 | H40 | 1.083645 |
| C15 | C19 | 1.473283 |
| C16 | H43 | 1.091679 |
| C16 | H41 | 1.090566 |
| C16 | H42 | 1.091321 |
| C17 | H45 | 1.085351 |
| C17 | H46 | 1.091799 |
| C17 | H44 | 1.091385 |
| C18 | H47 | 1.083107 |
| C18 | C20 | 1.341343 |
| C20 | H48 | 1.082337 |
| C20 | C22 | 1.460264 |
| C21 | C24 | 1.469645 |
| C21 | H49 | 1.094162 |
| C21 | C23 | 1.507179 |
| C23 | C25 | 1.391168 |
| C23 | C27 | 1.385407 |
| C25 | H50 | 1.083747 |
| C25 | C28 | 1.385937 |
| C26 | C31 | 1.527722 |
| C26 | C30 | 1.527785 |
| C26 | H51 | 1.095978 |
| C27 | C29 | 1.389462 |
| C27 | H52 | 1.082550 |
| C28 | C32 | 1.392140 |
| C29 | C32 | 1.383252 |
| C29 | H53 | 1.082018 |
| C32 | H54 | 1.082936 |
| C33 | C34 | 1.389883 |
| C33 | C35 | 1.386730 |
| C34 | C36 | 1.387062 |
| C34 | H55 | 1.083469 |
| C35 | H56 | 1.083216 |
| C35 | C37 | 1.388455 |
| C36 | H57 | 1.082628 |
| C36 | C38 | 1.389560 |
| C37 | C38 | 1.387894 |
| C37 | H58 | 1.082803 |
| C38 | H59 | 1.082204 |
Solvation input
| CPCM Dielectric | -0.03948227Eh |
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 | -2033.59126759 | Eh |
| Nuclear Repulsion | 4167.66979868 | Eh |
| Electronic Energy | -6201.26106627 | Eh |
| One Electron Energy | -11082.02367226 | Eh |
| Two Electron Energy | 4880.76260599 | Eh |
| Potential Energy | -4059.34571478 | Eh |
| Kinetic Energy | 2025.75444719 | Eh |
| Virial Ratio | 2.00386859 | |
| Dispersion correction | -0.028907654 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -67.78518 | 65.92169 | -1.86349 |
| y | -15.27435 | 15.49270 | 0.21835 |
| z | -24.44937 | 21.84508 | -2.60428 |
| μ [Debye] | 8.15856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59126759 | Eh |
| Final Single Point Energy | -2033.62017524 | |
| CPCM Dielectric | -0.03948227 | Eh |
| Nuclear Repulsion | 4167.66979868 | Eh |
| Dispersion correction | -0.028907654 | Eh |
Report data
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