GENERAL INFO
| Title: | Acrinathrin_CONF198_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453130 |
| 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 | 1.334118 |
| F2 | C30 | 1.331753 |
| F3 | C30 | 1.331452 |
| F4 | C31 | 1.331455 |
| F5 | C31 | 1.331592 |
| F6 | C31 | 1.332649 |
| O7 | C19 | 1.346423 |
| O7 | C21 | 1.418824 |
| O8 | C19 | 1.202999 |
| O9 | C26 | 1.403014 |
| O9 | C22 | 1.359967 |
| O10 | C22 | 1.202395 |
| O11 | C33 | 1.367715 |
| O11 | C28 | 1.361983 |
| N12 | C24 | 1.148632 |
| C13 | C17 | 1.508515 |
| C13 | C16 | 1.509274 |
| C13 | C15 | 1.510507 |
| C13 | C14 | 1.509291 |
| C14 | C15 | 1.526930 |
| C14 | C18 | 1.461543 |
| C14 | H39 | 1.080331 |
| C15 | C19 | 1.473050 |
| C15 | H40 | 1.083641 |
| C16 | H42 | 1.090416 |
| C16 | H41 | 1.091697 |
| C16 | H43 | 1.091406 |
| C17 | H44 | 1.091268 |
| C17 | H46 | 1.091684 |
| C17 | H45 | 1.086409 |
| C18 | H47 | 1.081914 |
| C18 | C20 | 1.341995 |
| C20 | H48 | 1.082157 |
| C20 | C22 | 1.460484 |
| C21 | H49 | 1.095337 |
| C21 | C23 | 1.512888 |
| C21 | C24 | 1.464643 |
| C23 | C27 | 1.386672 |
| C23 | C25 | 1.388102 |
| C25 | H50 | 1.083622 |
| C25 | C28 | 1.387074 |
| C26 | C31 | 1.529547 |
| C26 | C30 | 1.529031 |
| C26 | H51 | 1.096663 |
| C27 | H52 | 1.082704 |
| C27 | C29 | 1.387473 |
| C28 | C32 | 1.390812 |
| C29 | C32 | 1.386041 |
| C29 | H53 | 1.081916 |
| C32 | H54 | 1.082445 |
| C33 | C34 | 1.389246 |
| C33 | C35 | 1.388214 |
| C34 | C36 | 1.388195 |
| C34 | H55 | 1.082933 |
| C35 | H56 | 1.082993 |
| C35 | C37 | 1.386750 |
| C36 | C38 | 1.388302 |
| C36 | H57 | 1.082451 |
| C37 | H58 | 1.082435 |
| C37 | C38 | 1.388243 |
| C38 | H59 | 1.082002 |
Solvation input
| CPCM Dielectric | -0.03736810Eh |
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 | -2033.59026972 | Eh |
| Nuclear Repulsion | 4026.25056664 | Eh |
| Electronic Energy | -6059.84083636 | Eh |
| One Electron Energy | -10798.78531112 | Eh |
| Two Electron Energy | 4738.94447476 | Eh |
| Potential Energy | -4059.33002286 | Eh |
| Kinetic Energy | 2025.73975314 | Eh |
| Virial Ratio | 2.00387538 | |
| Dispersion correction | -0.029408944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.78438 | 65.81486 | 0.03048 |
| y | -60.69581 | 58.57207 | -2.12374 |
| z | 41.27002 | -40.08280 | 1.18721 |
| μ [Debye] | 6.18481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59026972 | Eh |
| Final Single Point Energy | -2033.61967867 | |
| CPCM Dielectric | -0.0373681 | Eh |
| Nuclear Repulsion | 4026.25056664 | Eh |
| Dispersion correction | -0.029408944 | Eh |
Report data
This HTML file
