GENERAL INFO
| Title: | Metaflumizone_Z_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346488 |
| 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 | 1.337770 |
| F2 | C24 | 1.335988 |
| F3 | C24 | 1.341972 |
| F4 | C36 | 1.334692 |
| F5 | C36 | 1.335377 |
| F6 | C36 | 1.323962 |
| O7 | C32 | 1.393247 |
| O7 | C36 | 1.336719 |
| O8 | C29 | 1.219375 |
| N9 | C14 | 1.271193 |
| N9 | N10 | 1.341989 |
| N10 | C29 | 1.372892 |
| N10 | H47 | 1.015000 |
| N11 | C29 | 1.358358 |
| N11 | C28 | 1.391650 |
| N11 | H48 | 1.012098 |
| N12 | C35 | 1.151978 |
| C13 | H37 | 1.090978 |
| C13 | C14 | 1.506802 |
| C13 | C16 | 1.503767 |
| C13 | H38 | 1.093840 |
| C14 | C15 | 1.486556 |
| C15 | C19 | 1.392771 |
| C15 | C17 | 1.390856 |
| C16 | C21 | 1.391855 |
| C16 | C20 | 1.393208 |
| C17 | H39 | 1.082488 |
| C17 | C18 | 1.389295 |
| C18 | C24 | 1.498147 |
| C18 | C22 | 1.389105 |
| C19 | H40 | 1.083183 |
| C19 | C23 | 1.385921 |
| C20 | C25 | 1.382310 |
| C20 | H41 | 1.083235 |
| C21 | C26 | 1.383387 |
| C21 | H42 | 1.082830 |
| C22 | H43 | 1.081734 |
| C22 | C23 | 1.386552 |
| C23 | H44 | 1.081670 |
| C25 | C27 | 1.395242 |
| C25 | H45 | 1.081909 |
| C26 | H46 | 1.081689 |
| C26 | C27 | 1.393613 |
| C27 | C35 | 1.425796 |
| C28 | C30 | 1.396080 |
| C28 | C31 | 1.398360 |
| C30 | H49 | 1.077081 |
| C30 | C33 | 1.387028 |
| C31 | C34 | 1.381634 |
| C31 | H50 | 1.083622 |
| C32 | C33 | 1.380695 |
| C32 | C34 | 1.383680 |
| C33 | H51 | 1.082481 |
| C34 | H52 | 1.082188 |
Solvation input
| CPCM Dielectric | -0.04518317Eh |
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 | -1892.96723877 | Eh |
| Nuclear Repulsion | 3606.11663903 | Eh |
| Electronic Energy | -5499.08387781 | Eh |
| One Electron Energy | -9765.40170089 | Eh |
| Two Electron Energy | 4266.31782308 | Eh |
| Potential Energy | -3778.75093478 | Eh |
| Kinetic Energy | 1885.78369601 | Eh |
| Virial Ratio | 2.00380931 | |
| Dispersion correction | -0.026827849 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.60058 | -18.01328 | 0.58730 |
| y | 4.39911 | -4.34372 | 0.05539 |
| z | 21.63926 | -18.06478 | 3.57448 |
| μ [Debye] | 9.20850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96723877 | Eh |
| Final Single Point Energy | -1892.99406662 | |
| CPCM Dielectric | -0.04518317 | Eh |
| Nuclear Repulsion | 3606.11663903 | Eh |
| Dispersion correction | -0.026827849 | Eh |
Report data
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