GENERAL INFO
| Title: | Metaflumizone_Z_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346484 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H16F6N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C24 | 1.334047 |
| F2 | C24 | 1.340395 |
| F3 | C24 | 1.340694 |
| F4 | C36 | 1.324329 |
| F5 | C36 | 1.334243 |
| F6 | C36 | 1.334754 |
| O7 | C32 | 1.393392 |
| O7 | C36 | 1.337951 |
| O8 | C29 | 1.219501 |
| N9 | C14 | 1.272534 |
| N9 | N10 | 1.342492 |
| N10 | C29 | 1.372600 |
| N10 | H47 | 1.014935 |
| N11 | C28 | 1.392577 |
| N11 | C29 | 1.358162 |
| N11 | H48 | 1.012028 |
| N12 | C35 | 1.151696 |
| C13 | H37 | 1.093850 |
| C13 | H38 | 1.091025 |
| C13 | C14 | 1.501744 |
| C13 | C16 | 1.506173 |
| C14 | C15 | 1.483832 |
| C15 | C17 | 1.388875 |
| C15 | C19 | 1.393737 |
| C16 | C21 | 1.393921 |
| C16 | C20 | 1.391626 |
| C17 | H39 | 1.084298 |
| C17 | C18 | 1.390851 |
| C18 | C24 | 1.496773 |
| C18 | C22 | 1.386612 |
| C19 | H40 | 1.082935 |
| C19 | C23 | 1.383856 |
| C20 | H41 | 1.082912 |
| C20 | C25 | 1.384184 |
| C21 | C26 | 1.382638 |
| C21 | H42 | 1.083417 |
| C22 | H43 | 1.081450 |
| C22 | C23 | 1.388346 |
| C23 | H44 | 1.081654 |
| C25 | H45 | 1.081988 |
| C25 | C27 | 1.393381 |
| C26 | C27 | 1.395298 |
| C26 | H46 | 1.081976 |
| C27 | C35 | 1.426607 |
| C28 | C31 | 1.396247 |
| C28 | C30 | 1.398074 |
| C30 | C33 | 1.382483 |
| C30 | H49 | 1.083729 |
| C31 | H50 | 1.077411 |
| C31 | C34 | 1.386797 |
| C32 | C33 | 1.383796 |
| C32 | C34 | 1.381800 |
| C33 | H51 | 1.082454 |
| C34 | H52 | 1.082497 |
Solvation input
| CPCM Dielectric | -0.04632667Eh |
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 | -1892.96909280 | Eh |
| Nuclear Repulsion | 3577.34394566 | Eh |
| Electronic Energy | -5470.31303846 | Eh |
| One Electron Energy | -9707.95545478 | Eh |
| Two Electron Energy | 4237.64241632 | Eh |
| Potential Energy | -3778.74145809 | Eh |
| Kinetic Energy | 1885.77236529 | Eh |
| Virial Ratio | 2.00381633 | |
| Dispersion correction | -0.025536522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.54336 | -23.75247 | 0.79089 |
| y | 16.02666 | -15.42135 | 0.60531 |
| z | -15.70816 | 12.40579 | -3.30237 |
| μ [Debye] | 8.76739 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.9690928 | Eh |
| Final Single Point Energy | -1892.99462932 | |
| CPCM Dielectric | -0.04632667 | Eh |
| Nuclear Repulsion | 3577.34394566 | Eh |
| Dispersion correction | -0.025536522 | Eh |
Report data
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