GENERAL INFO
| Title: | Acrinathrin_CONF132_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453233 |
| 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 | 1.333281 |
| F2 | C30 | 1.331552 |
| F3 | C30 | 1.332144 |
| F4 | C31 | 1.331967 |
| F5 | C31 | 1.331253 |
| F6 | C31 | 1.331682 |
| O7 | C19 | 1.336180 |
| O7 | C21 | 1.423378 |
| O8 | C19 | 1.208275 |
| O9 | C22 | 1.359025 |
| O9 | C26 | 1.405407 |
| O10 | C22 | 1.203742 |
| O11 | C28 | 1.368416 |
| O11 | C33 | 1.376603 |
| N12 | C24 | 1.150153 |
| C13 | C15 | 1.522734 |
| C13 | C16 | 1.511366 |
| C13 | C17 | 1.508397 |
| C13 | C14 | 1.488330 |
| C14 | C15 | 1.526276 |
| C14 | C18 | 1.476429 |
| C14 | H39 | 1.085218 |
| C15 | H40 | 1.083168 |
| C15 | C19 | 1.471186 |
| C16 | H42 | 1.091181 |
| C16 | H43 | 1.091131 |
| C16 | H41 | 1.090514 |
| C17 | H46 | 1.091037 |
| C17 | H44 | 1.091531 |
| C17 | H45 | 1.086761 |
| C18 | H47 | 1.084437 |
| C18 | C20 | 1.337841 |
| C20 | H48 | 1.081673 |
| C20 | C22 | 1.458766 |
| C21 | C23 | 1.508851 |
| C21 | C24 | 1.464008 |
| C21 | H49 | 1.094291 |
| C23 | C27 | 1.390786 |
| C23 | C25 | 1.385978 |
| C25 | C28 | 1.389129 |
| C25 | H50 | 1.083149 |
| C26 | C30 | 1.532355 |
| C26 | H51 | 1.095688 |
| C26 | C31 | 1.527523 |
| C27 | C29 | 1.384531 |
| C27 | H52 | 1.082752 |
| C28 | C32 | 1.387411 |
| C29 | C32 | 1.388426 |
| C29 | H53 | 1.081521 |
| C32 | H54 | 1.082242 |
| C33 | C34 | 1.386113 |
| C33 | C35 | 1.388866 |
| C34 | H55 | 1.082670 |
| C34 | C36 | 1.388894 |
| C35 | C37 | 1.386981 |
| C35 | H56 | 1.081460 |
| C36 | H57 | 1.082219 |
| C36 | C38 | 1.388119 |
| C37 | C38 | 1.389459 |
| C37 | H58 | 1.082395 |
| C38 | H59 | 1.081813 |
Solvation input
| CPCM Dielectric | -0.04819998Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.57168085 | Eh |
| Nuclear Repulsion | 4591.33043649 | Eh |
| Electronic Energy | -6624.90211734 | Eh |
| One Electron Energy | -11929.57770061 | Eh |
| Two Electron Energy | 5304.67558328 | Eh |
| Potential Energy | -4059.31867763 | Eh |
| Kinetic Energy | 2025.74699678 | Eh |
| Virial Ratio | 2.00386262 | |
| Dispersion correction | -0.037769620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.88675 | 42.50985 | 0.62310 |
| y | 9.07015 | -7.39552 | 1.67464 |
| z | -11.69533 | 11.98444 | 0.28911 |
| μ [Debye] | 4.60076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57168085 | Eh |
| Final Single Point Energy | -2033.60945047 | |
| CPCM Dielectric | -0.04819998 | Eh |
| Nuclear Repulsion | 4591.33043649 | Eh |
| Dispersion correction | -0.037769620 | Eh |
Report data
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