GENERAL INFO
| Title: | Acrinathrin_CONF358_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453177 |
| 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 | 1.331234 |
| F2 | C30 | 1.333869 |
| F3 | C30 | 1.331720 |
| F4 | C31 | 1.331864 |
| F5 | C31 | 1.332419 |
| F6 | C31 | 1.332520 |
| O7 | C19 | 1.338175 |
| O7 | C21 | 1.419471 |
| O8 | C19 | 1.204203 |
| O9 | C22 | 1.358468 |
| O9 | C26 | 1.403823 |
| O10 | C22 | 1.202168 |
| O11 | C28 | 1.361390 |
| O11 | C33 | 1.371801 |
| N12 | C24 | 1.148432 |
| C13 | C17 | 1.508940 |
| C13 | C15 | 1.515886 |
| C13 | C16 | 1.510440 |
| C13 | C14 | 1.498002 |
| C14 | H39 | 1.083227 |
| C14 | C18 | 1.471089 |
| C14 | C15 | 1.526716 |
| C15 | C19 | 1.472870 |
| C15 | H40 | 1.083593 |
| C16 | H41 | 1.091594 |
| C16 | H42 | 1.091455 |
| C16 | H43 | 1.090444 |
| C17 | H44 | 1.086783 |
| C17 | H46 | 1.091548 |
| C17 | H45 | 1.091356 |
| C18 | H47 | 1.083586 |
| C18 | C20 | 1.339552 |
| C20 | H48 | 1.082287 |
| C20 | C22 | 1.459980 |
| C21 | C24 | 1.465003 |
| C21 | H49 | 1.095088 |
| C21 | C23 | 1.511639 |
| C23 | C25 | 1.387282 |
| C23 | C27 | 1.389210 |
| C25 | C28 | 1.389919 |
| C25 | H50 | 1.083502 |
| C26 | H51 | 1.096845 |
| C26 | C31 | 1.528384 |
| C26 | C30 | 1.528363 |
| C27 | C29 | 1.386448 |
| C27 | H52 | 1.082975 |
| C28 | C32 | 1.388585 |
| C29 | H53 | 1.081964 |
| C29 | C32 | 1.385816 |
| C32 | H54 | 1.082671 |
| C33 | C35 | 1.386256 |
| C33 | C34 | 1.389413 |
| C34 | H55 | 1.083184 |
| C34 | C36 | 1.387031 |
| C35 | H56 | 1.082836 |
| C35 | C37 | 1.388481 |
| C36 | H57 | 1.082442 |
| C36 | C38 | 1.389219 |
| C37 | C38 | 1.387537 |
| C37 | H58 | 1.082363 |
| C38 | H59 | 1.082116 |
Solvation input
| CPCM Dielectric | -0.04051852Eh |
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 | -2033.58773203 | Eh |
| Nuclear Repulsion | 4279.29707508 | Eh |
| Electronic Energy | -6312.88480710 | Eh |
| One Electron Energy | -11304.91404357 | Eh |
| Two Electron Energy | 4992.02923646 | Eh |
| Potential Energy | -4059.34084574 | Eh |
| Kinetic Energy | 2025.75311372 | Eh |
| Virial Ratio | 2.00386751 | |
| Dispersion correction | -0.032473644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -71.49826 | 70.07638 | -1.42188 |
| y | -16.60766 | 17.55182 | 0.94417 |
| z | -2.12366 | 1.79172 | -0.33193 |
| μ [Debye] | 4.41964 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58773203 | Eh |
| Final Single Point Energy | -2033.62020567 | |
| CPCM Dielectric | -0.04051852 | Eh |
| Nuclear Repulsion | 4279.29707508 | Eh |
| Dispersion correction | -0.032473644 | Eh |
Report data
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