GENERAL INFO
| Title: | Acrinathrin_CONF367_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453181 |
| 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 | 1.333594 |
| F2 | C30 | 1.330903 |
| F3 | C30 | 1.331064 |
| F4 | C31 | 1.333248 |
| F5 | C31 | 1.331409 |
| F6 | C31 | 1.331412 |
| O7 | C21 | 1.414140 |
| O7 | C19 | 1.346521 |
| O8 | C19 | 1.202467 |
| O9 | C26 | 1.402618 |
| O9 | C22 | 1.355218 |
| O10 | C22 | 1.202576 |
| O11 | C33 | 1.369594 |
| O11 | C28 | 1.362292 |
| N12 | C24 | 1.148275 |
| C13 | C16 | 1.510259 |
| C13 | C15 | 1.511092 |
| C13 | C14 | 1.503839 |
| C13 | C17 | 1.507923 |
| C14 | C18 | 1.463023 |
| C14 | C15 | 1.529080 |
| C14 | H39 | 1.085083 |
| C15 | C19 | 1.472733 |
| C15 | H40 | 1.083469 |
| C16 | H42 | 1.091348 |
| C16 | H43 | 1.091587 |
| C16 | H41 | 1.090448 |
| C17 | H44 | 1.091331 |
| C17 | H45 | 1.086270 |
| C17 | H46 | 1.091528 |
| C18 | H47 | 1.081669 |
| C18 | C20 | 1.338128 |
| C20 | H48 | 1.083458 |
| C20 | C22 | 1.458857 |
| C21 | C24 | 1.465837 |
| C21 | C23 | 1.515874 |
| C21 | H49 | 1.095624 |
| C23 | C25 | 1.389525 |
| C23 | C27 | 1.386965 |
| C25 | H50 | 1.084260 |
| C25 | C28 | 1.388162 |
| C26 | H51 | 1.096506 |
| C26 | C31 | 1.529347 |
| C26 | C30 | 1.528636 |
| C27 | H52 | 1.081617 |
| C27 | C29 | 1.388557 |
| C28 | C32 | 1.389725 |
| C29 | C32 | 1.384293 |
| C29 | H53 | 1.082148 |
| C32 | H54 | 1.082772 |
| C33 | C35 | 1.390219 |
| C33 | C34 | 1.387989 |
| C34 | C36 | 1.387654 |
| C34 | H55 | 1.083266 |
| C35 | C37 | 1.387795 |
| C35 | H56 | 1.083088 |
| C36 | H57 | 1.082562 |
| C36 | C38 | 1.388232 |
| C37 | H58 | 1.082637 |
| C37 | C38 | 1.388687 |
| C38 | H59 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.04108979Eh |
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 | -2033.59350567 | Eh |
| Nuclear Repulsion | 4152.61599525 | Eh |
| Electronic Energy | -6186.20950092 | Eh |
| One Electron Energy | -11051.52008257 | Eh |
| Two Electron Energy | 4865.31058164 | Eh |
| Potential Energy | -4059.32680249 | Eh |
| Kinetic Energy | 2025.73329683 | Eh |
| Virial Ratio | 2.00388018 | |
| Dispersion correction | -0.029356802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -63.23526 | 61.73498 | -1.50028 |
| y | -19.60265 | 20.47266 | 0.87001 |
| z | 13.25101 | -11.85390 | 1.39711 |
| μ [Debye] | 5.66067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59350567 | Eh |
| Final Single Point Energy | -2033.62286247 | |
| CPCM Dielectric | -0.04108979 | Eh |
| Nuclear Repulsion | 4152.61599525 | Eh |
| Dispersion correction | -0.029356802 | Eh |
Report data
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