GENERAL INFO
| Title: | Acrinathrin_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453210 |
| 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 | 1.333583 |
| F2 | C30 | 1.330962 |
| F3 | C30 | 1.332135 |
| F4 | C31 | 1.331562 |
| F5 | C31 | 1.333168 |
| F6 | C31 | 1.331796 |
| O7 | C19 | 1.349936 |
| O7 | C21 | 1.419804 |
| O8 | C19 | 1.202952 |
| O9 | C26 | 1.403763 |
| O9 | C22 | 1.356007 |
| O10 | C22 | 1.201608 |
| O11 | C28 | 1.362849 |
| O11 | C33 | 1.369424 |
| N12 | C24 | 1.148922 |
| C13 | C15 | 1.523117 |
| C13 | C14 | 1.488929 |
| C13 | C16 | 1.509402 |
| C13 | C17 | 1.508283 |
| C14 | C15 | 1.514977 |
| C14 | C18 | 1.479301 |
| C14 | H39 | 1.088020 |
| C15 | C19 | 1.469798 |
| C15 | H40 | 1.083227 |
| C16 | H41 | 1.090782 |
| C16 | H42 | 1.091805 |
| C16 | H43 | 1.091511 |
| C17 | H46 | 1.087662 |
| C17 | H45 | 1.091788 |
| C17 | H44 | 1.091427 |
| C18 | C20 | 1.335291 |
| C18 | H47 | 1.085937 |
| C20 | C22 | 1.461716 |
| C20 | H48 | 1.082312 |
| C21 | H49 | 1.093088 |
| C21 | C24 | 1.468484 |
| C21 | C23 | 1.506884 |
| C23 | C27 | 1.387273 |
| C23 | C25 | 1.390996 |
| C25 | H50 | 1.084085 |
| C25 | C28 | 1.387625 |
| C26 | C31 | 1.527969 |
| C26 | C30 | 1.529221 |
| C26 | H51 | 1.096193 |
| C27 | H52 | 1.082557 |
| C27 | C29 | 1.387766 |
| C28 | C32 | 1.390183 |
| C29 | C32 | 1.383810 |
| C29 | H53 | 1.081820 |
| C32 | H54 | 1.082708 |
| C33 | C34 | 1.387510 |
| C33 | C35 | 1.389560 |
| C34 | H55 | 1.082927 |
| C34 | C36 | 1.387664 |
| C35 | H56 | 1.082857 |
| C35 | C37 | 1.387642 |
| C36 | C38 | 1.387902 |
| C36 | H57 | 1.082376 |
| C37 | C38 | 1.388372 |
| C37 | H58 | 1.082402 |
| C38 | H59 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03607163Eh |
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 | -2033.58794534 | Eh |
| Nuclear Repulsion | 4386.43109181 | Eh |
| Electronic Energy | -6420.01903715 | Eh |
| One Electron Energy | -11521.70456117 | Eh |
| Two Electron Energy | 5101.68552402 | Eh |
| Potential Energy | -4059.35226456 | Eh |
| Kinetic Energy | 2025.76431922 | Eh |
| Virial Ratio | 2.00386206 | |
| Dispersion correction | -0.032827163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.75846 | 58.95726 | -2.80120 |
| y | -12.50130 | 13.34093 | 0.83963 |
| z | -25.09774 | 24.30032 | -0.79742 |
| μ [Debye] | 7.70445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58794534 | Eh |
| Final Single Point Energy | -2033.6207725 | |
| CPCM Dielectric | -0.03607163 | Eh |
| Nuclear Repulsion | 4386.43109181 | Eh |
| Dispersion correction | -0.032827163 | Eh |
Report data
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