GENERAL INFO
| Title: | Acrinathrin_CONF354_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453175 |
| 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 | 1.332894 |
| F2 | C30 | 1.331916 |
| F3 | C30 | 1.331974 |
| F4 | C31 | 1.331233 |
| F5 | C31 | 1.331734 |
| F6 | C31 | 1.333314 |
| O7 | C21 | 1.417844 |
| O7 | C19 | 1.343615 |
| O8 | C19 | 1.204940 |
| O9 | C26 | 1.402777 |
| O9 | C22 | 1.360354 |
| O10 | C22 | 1.202514 |
| O11 | C28 | 1.361742 |
| O11 | C33 | 1.369775 |
| N12 | C24 | 1.148765 |
| C13 | C16 | 1.509877 |
| C13 | C15 | 1.509343 |
| C13 | C14 | 1.507984 |
| C13 | C17 | 1.508257 |
| C14 | C18 | 1.461958 |
| C14 | C15 | 1.531055 |
| C14 | H39 | 1.080319 |
| C15 | C19 | 1.472251 |
| C15 | H40 | 1.083659 |
| C16 | H42 | 1.091359 |
| C16 | H41 | 1.090359 |
| C16 | H43 | 1.091668 |
| C17 | H46 | 1.091371 |
| C17 | H45 | 1.091693 |
| C17 | H44 | 1.086135 |
| C18 | H47 | 1.082030 |
| C18 | C20 | 1.341776 |
| C20 | H48 | 1.082178 |
| C20 | C22 | 1.459194 |
| C21 | C24 | 1.469898 |
| C21 | H49 | 1.094547 |
| C21 | C23 | 1.507506 |
| C23 | C25 | 1.388939 |
| C23 | C27 | 1.387146 |
| C25 | H50 | 1.083609 |
| C25 | C28 | 1.386774 |
| C26 | C30 | 1.528964 |
| C26 | C31 | 1.529506 |
| C26 | H51 | 1.096409 |
| C27 | H52 | 1.082669 |
| C27 | C29 | 1.387700 |
| C28 | C32 | 1.391669 |
| C29 | H53 | 1.082007 |
| C29 | C32 | 1.385150 |
| C32 | H54 | 1.082383 |
| C33 | C35 | 1.387204 |
| C33 | C34 | 1.390317 |
| C34 | H55 | 1.083449 |
| C34 | C36 | 1.387219 |
| C35 | H56 | 1.083549 |
| C35 | C37 | 1.387957 |
| C36 | H57 | 1.082937 |
| C36 | C38 | 1.389289 |
| C37 | C38 | 1.388408 |
| C37 | H58 | 1.082778 |
| C38 | H59 | 1.082094 |
Solvation input
| CPCM Dielectric | -0.03904272Eh |
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 | -2033.59168849 | Eh |
| Nuclear Repulsion | 3975.30293188 | Eh |
| Electronic Energy | -6008.89462037 | Eh |
| One Electron Energy | -10697.29819644 | Eh |
| Two Electron Energy | 4688.40357607 | Eh |
| Potential Energy | -4059.33366640 | Eh |
| Kinetic Energy | 2025.74197791 | Eh |
| Virial Ratio | 2.00387498 | |
| Dispersion correction | -0.027969479 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -77.07435 | 74.43078 | -2.64357 |
| y | -50.33897 | 49.06930 | -1.26967 |
| z | -24.59129 | 21.80815 | -2.78313 |
| μ [Debye] | 10.27666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59168849 | Eh |
| Final Single Point Energy | -2033.61965797 | |
| CPCM Dielectric | -0.03904272 | Eh |
| Nuclear Repulsion | 3975.30293188 | Eh |
| Dispersion correction | -0.027969479 | Eh |
Report data
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