GENERAL INFO
| Title: | Acrinathrin_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453119 |
| 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 | 1.331742 |
| F2 | C30 | 1.332090 |
| F3 | C30 | 1.333792 |
| F4 | C31 | 1.332285 |
| F5 | C31 | 1.331598 |
| F6 | C31 | 1.331587 |
| O7 | C19 | 1.338743 |
| O7 | C21 | 1.416812 |
| O8 | C19 | 1.204015 |
| O9 | C22 | 1.358556 |
| O9 | C26 | 1.402100 |
| O10 | C22 | 1.202473 |
| O11 | C33 | 1.368293 |
| O11 | C28 | 1.361121 |
| N12 | C24 | 1.148448 |
| C13 | C17 | 1.509099 |
| C13 | C15 | 1.512661 |
| C13 | C16 | 1.511225 |
| C13 | C14 | 1.501279 |
| C14 | C18 | 1.465939 |
| C14 | H39 | 1.081227 |
| C14 | C15 | 1.533794 |
| C15 | H40 | 1.083505 |
| C15 | C19 | 1.473514 |
| C16 | H41 | 1.090664 |
| C16 | H43 | 1.091551 |
| C16 | H42 | 1.091491 |
| C17 | H44 | 1.091400 |
| C17 | H46 | 1.091283 |
| C17 | H45 | 1.085944 |
| C18 | C20 | 1.341410 |
| C18 | H47 | 1.082814 |
| C20 | H48 | 1.082940 |
| C20 | C22 | 1.460933 |
| C21 | C23 | 1.511373 |
| C21 | C24 | 1.465530 |
| C21 | H49 | 1.094881 |
| C23 | C25 | 1.389422 |
| C23 | C27 | 1.386826 |
| C25 | H50 | 1.082508 |
| C25 | C28 | 1.387745 |
| C26 | H51 | 1.096619 |
| C26 | C31 | 1.529358 |
| C26 | C30 | 1.532535 |
| C27 | C29 | 1.387727 |
| C27 | H52 | 1.082711 |
| C28 | C32 | 1.390381 |
| C29 | C32 | 1.384023 |
| C29 | H53 | 1.081863 |
| C32 | H54 | 1.082673 |
| C33 | C34 | 1.387885 |
| C33 | C35 | 1.390266 |
| C34 | H55 | 1.082501 |
| C34 | C36 | 1.387058 |
| C35 | H56 | 1.082610 |
| C35 | C37 | 1.387780 |
| C36 | H57 | 1.081157 |
| C36 | C38 | 1.387741 |
| C37 | C38 | 1.388407 |
| C37 | H58 | 1.082441 |
| C38 | H59 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.03783769Eh |
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 | -2033.58652966 | Eh |
| Nuclear Repulsion | 4521.25001022 | Eh |
| Electronic Energy | -6554.83653987 | Eh |
| One Electron Energy | -11788.24057960 | Eh |
| Two Electron Energy | 5233.40403973 | Eh |
| Potential Energy | -4059.34142284 | Eh |
| Kinetic Energy | 2025.75489318 | Eh |
| Virial Ratio | 2.00386603 | |
| Dispersion correction | -0.037204499 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.27546 | 55.88413 | -0.39133 |
| y | 7.35337 | -6.37763 | 0.97574 |
| z | 14.71794 | -14.22992 | 0.48802 |
| μ [Debye] | 2.94605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58652966 | Eh |
| Final Single Point Energy | -2033.62373416 | |
| CPCM Dielectric | -0.03783769 | Eh |
| Nuclear Repulsion | 4521.25001022 | Eh |
| Dispersion correction | -0.037204499 | Eh |
Report data
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