GENERAL INFO
| Title: | Acrinathrin_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453104 |
| 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 | 1.333149 |
| F2 | C30 | 1.331666 |
| F3 | C30 | 1.331871 |
| F4 | C31 | 1.331380 |
| F5 | C31 | 1.331868 |
| F6 | C31 | 1.333872 |
| O7 | C19 | 1.344616 |
| O7 | C21 | 1.422975 |
| O8 | C19 | 1.203901 |
| O9 | C26 | 1.402277 |
| O9 | C22 | 1.359433 |
| O10 | C22 | 1.202517 |
| O11 | C28 | 1.360917 |
| O11 | C33 | 1.373334 |
| N12 | C24 | 1.148724 |
| C13 | C15 | 1.511091 |
| C13 | C16 | 1.508947 |
| C13 | C17 | 1.508445 |
| C13 | C14 | 1.509446 |
| C14 | C15 | 1.527733 |
| C14 | C18 | 1.462456 |
| C14 | H39 | 1.080839 |
| C15 | C19 | 1.473234 |
| C15 | H40 | 1.083669 |
| C16 | H42 | 1.091484 |
| C16 | H43 | 1.091999 |
| C16 | H41 | 1.090320 |
| C17 | H44 | 1.086328 |
| C17 | H45 | 1.091898 |
| C17 | H46 | 1.091295 |
| C18 | C20 | 1.341441 |
| C18 | H47 | 1.081577 |
| C20 | H48 | 1.082216 |
| C20 | C22 | 1.459403 |
| C21 | C23 | 1.511363 |
| C21 | H49 | 1.094543 |
| C21 | C24 | 1.464596 |
| C23 | C27 | 1.385447 |
| C23 | C25 | 1.391196 |
| C25 | H50 | 1.083819 |
| C25 | C28 | 1.387603 |
| C26 | H51 | 1.096694 |
| C26 | C30 | 1.529296 |
| C26 | C31 | 1.529110 |
| C27 | H52 | 1.082425 |
| C27 | C29 | 1.388693 |
| C28 | C32 | 1.391713 |
| C29 | H53 | 1.081956 |
| C29 | C32 | 1.383227 |
| C32 | H54 | 1.082833 |
| C33 | C34 | 1.388883 |
| C33 | C35 | 1.385399 |
| C34 | H55 | 1.083429 |
| C34 | C36 | 1.386535 |
| C35 | H56 | 1.082828 |
| C35 | C37 | 1.388757 |
| C36 | H57 | 1.082495 |
| C36 | C38 | 1.389447 |
| C37 | C38 | 1.387401 |
| C37 | H58 | 1.082321 |
| C38 | H59 | 1.082122 |
Solvation input
| CPCM Dielectric | -0.03805926Eh |
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 | -2033.59061624 | Eh |
| Nuclear Repulsion | 4123.68422624 | Eh |
| Electronic Energy | -6157.27484248 | Eh |
| One Electron Energy | -10993.26014939 | Eh |
| Two Electron Energy | 4835.98530691 | Eh |
| Potential Energy | -4059.33302396 | Eh |
| Kinetic Energy | 2025.74240771 | Eh |
| Virial Ratio | 2.00387424 | |
| Dispersion correction | -0.031268931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.18972 | 58.71121 | 0.52149 |
| y | -59.88065 | 58.09417 | -1.78648 |
| z | 28.65521 | -28.42421 | 0.23100 |
| μ [Debye] | 4.76668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59061624 | Eh |
| Final Single Point Energy | -2033.62188517 | |
| CPCM Dielectric | -0.03805926 | Eh |
| Nuclear Repulsion | 4123.68422624 | Eh |
| Dispersion correction | -0.031268931 | Eh |
Report data
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