GENERAL INFO
| Title: | ipfencarbazone_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367526 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H14Cl2F2N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.720981 |
| Cl2 | C28 | 1.726529 |
| F3 | C17 | 1.332416 |
| F4 | C23 | 1.337493 |
| O5 | C13 | 1.209313 |
| O6 | C16 | 1.208737 |
| N7 | C12 | 1.416332 |
| N7 | C11 | 1.485645 |
| N7 | C13 | 1.343788 |
| N8 | C19 | 1.371436 |
| N8 | C16 | 1.390494 |
| N8 | C13 | 1.424717 |
| N9 | C20 | 1.403047 |
| N9 | N10 | 1.364030 |
| N9 | C16 | 1.367492 |
| N10 | C19 | 1.278425 |
| C11 | C15 | 1.520482 |
| C11 | C14 | 1.522101 |
| C11 | H29 | 1.089664 |
| C12 | C17 | 1.389336 |
| C12 | C18 | 1.388474 |
| C14 | H31 | 1.088576 |
| C14 | H30 | 1.090627 |
| C14 | H32 | 1.091146 |
| C15 | H34 | 1.090449 |
| C15 | H33 | 1.090101 |
| C15 | H35 | 1.088121 |
| C17 | C21 | 1.377953 |
| C18 | H36 | 1.082394 |
| C18 | C22 | 1.386449 |
| C19 | H37 | 1.077889 |
| C20 | C24 | 1.391695 |
| C20 | C25 | 1.387749 |
| C21 | H38 | 1.082417 |
| C21 | C23 | 1.381803 |
| C22 | C23 | 1.380403 |
| C22 | H39 | 1.081444 |
| C24 | C26 | 1.385810 |
| C25 | H40 | 1.082056 |
| C25 | C27 | 1.382393 |
| C26 | H41 | 1.081228 |
| C26 | C28 | 1.384964 |
| C27 | H42 | 1.080973 |
| C27 | C28 | 1.386372 |
Solvation input
| CPCM Dielectric | -0.03324043Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2184.07227285 | Eh |
| Nuclear Repulsion | 3064.47417688 | Eh |
| Electronic Energy | -5248.54644974 | Eh |
| One Electron Energy | -9094.90869900 | Eh |
| Two Electron Energy | 3846.36224926 | Eh |
| Potential Energy | -4361.84133369 | Eh |
| Kinetic Energy | 2177.76906084 | Eh |
| Virial Ratio | 2.00289434 | |
| Dispersion correction | -0.027115990 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.49842 | -35.59542 | 0.90300 |
| y | -15.14549 | 15.30449 | 0.15900 |
| z | -3.98215 | 2.68397 | -1.29818 |
| μ [Debye] | 4.03976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07227285 | Eh |
| Final Single Point Energy | -2184.09938884 | |
| CPCM Dielectric | -0.03324043 | Eh |
| Nuclear Repulsion | 3064.47417688 | Eh |
| Dispersion correction | -0.027115990 | Eh |
Report data
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