GENERAL INFO
| Title: | Acrinathrin_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453129 |
| 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 | 1.332174 |
| F2 | C30 | 1.331024 |
| F3 | C30 | 1.331820 |
| F4 | C31 | 1.331595 |
| F5 | C31 | 1.331095 |
| F6 | C31 | 1.332434 |
| O7 | C21 | 1.421489 |
| O7 | C19 | 1.344812 |
| O8 | C19 | 1.203594 |
| O9 | C26 | 1.403563 |
| O9 | C22 | 1.359489 |
| O10 | C22 | 1.202484 |
| O11 | C33 | 1.370309 |
| O11 | C28 | 1.362057 |
| N12 | C24 | 1.148168 |
| C13 | C16 | 1.509634 |
| C13 | C15 | 1.510332 |
| C13 | C17 | 1.508291 |
| C13 | C14 | 1.508783 |
| C14 | C18 | 1.462073 |
| C14 | C15 | 1.528980 |
| C14 | H39 | 1.080685 |
| C15 | H40 | 1.083411 |
| C15 | C19 | 1.473172 |
| C16 | H41 | 1.091358 |
| C16 | H43 | 1.090364 |
| C16 | H42 | 1.091601 |
| C17 | H46 | 1.090281 |
| C17 | H44 | 1.085522 |
| C17 | H45 | 1.090587 |
| C18 | C20 | 1.341805 |
| C18 | H47 | 1.082011 |
| C20 | H48 | 1.082178 |
| C20 | C22 | 1.460295 |
| C21 | C24 | 1.464522 |
| C21 | C23 | 1.510905 |
| C21 | H49 | 1.094557 |
| C23 | C27 | 1.386100 |
| C23 | C25 | 1.390385 |
| C25 | H50 | 1.083931 |
| C25 | C28 | 1.387107 |
| C26 | C30 | 1.527113 |
| C26 | H51 | 1.096448 |
| C26 | C31 | 1.530009 |
| C27 | H52 | 1.082584 |
| C27 | C29 | 1.388128 |
| C28 | C32 | 1.390511 |
| C29 | C32 | 1.384238 |
| C29 | H53 | 1.081923 |
| C32 | H54 | 1.082783 |
| C33 | C35 | 1.389716 |
| C33 | C34 | 1.387098 |
| C34 | H55 | 1.082907 |
| C34 | C36 | 1.387896 |
| C35 | H56 | 1.083063 |
| C35 | C37 | 1.387067 |
| C36 | H57 | 1.082377 |
| C36 | C38 | 1.387610 |
| C37 | C38 | 1.388785 |
| C37 | H58 | 1.082350 |
| C38 | H59 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.03690718Eh |
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 | -2033.59111289 | Eh |
| Nuclear Repulsion | 4057.64710188 | Eh |
| Electronic Energy | -6091.23821477 | Eh |
| One Electron Energy | -10861.59994608 | Eh |
| Two Electron Energy | 4770.36173131 | Eh |
| Potential Energy | -4059.35064208 | Eh |
| Kinetic Energy | 2025.75952919 | Eh |
| Virial Ratio | 2.00386600 | |
| Dispersion correction | -0.029491993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.67421 | 59.74842 | 0.07421 |
| y | -67.05898 | 65.29649 | -1.76249 |
| z | 24.88926 | -24.97853 | -0.08927 |
| μ [Debye] | 4.48961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59111289 | Eh |
| Final Single Point Energy | -2033.62060489 | |
| CPCM Dielectric | -0.03690718 | Eh |
| Nuclear Repulsion | 4057.64710188 | Eh |
| Dispersion correction | -0.029491993 | Eh |
Report data
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