GENERAL INFO
| Title: | ipfencarbazone_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367527 |
| 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 | 1.720752 |
| Cl2 | C28 | 1.726553 |
| F3 | C17 | 1.335956 |
| F4 | C23 | 1.337206 |
| O5 | C13 | 1.208699 |
| O6 | C16 | 1.209520 |
| N7 | C13 | 1.344621 |
| N7 | C11 | 1.483795 |
| N7 | C12 | 1.415938 |
| N8 | C19 | 1.370781 |
| N8 | C16 | 1.388146 |
| N8 | C13 | 1.427124 |
| N9 | C20 | 1.403190 |
| N9 | N10 | 1.364803 |
| N9 | C16 | 1.367256 |
| N10 | C19 | 1.279190 |
| C11 | C15 | 1.520284 |
| C11 | H29 | 1.089088 |
| C11 | C14 | 1.519334 |
| C12 | C17 | 1.388700 |
| C12 | C18 | 1.388036 |
| C14 | H31 | 1.090438 |
| C14 | H32 | 1.090645 |
| C14 | H30 | 1.090278 |
| C15 | H33 | 1.090772 |
| C15 | H34 | 1.090653 |
| C15 | H35 | 1.090495 |
| C17 | C21 | 1.379177 |
| C18 | C22 | 1.384855 |
| C18 | H36 | 1.080531 |
| C19 | H37 | 1.078253 |
| C20 | C24 | 1.391921 |
| C20 | C25 | 1.387361 |
| C21 | H38 | 1.082521 |
| C21 | C23 | 1.381656 |
| C22 | H39 | 1.081390 |
| C22 | C23 | 1.380996 |
| C24 | C26 | 1.385287 |
| C25 | H40 | 1.082111 |
| C25 | C27 | 1.382733 |
| C26 | H41 | 1.081214 |
| C26 | C28 | 1.384852 |
| C27 | H42 | 1.081063 |
| C27 | C28 | 1.386233 |
Solvation input
| CPCM Dielectric | -0.03175868Eh |
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 | -2184.07249337 | Eh |
| Nuclear Repulsion | 3079.37879011 | Eh |
| Electronic Energy | -5263.45128348 | Eh |
| One Electron Energy | -9124.48405760 | Eh |
| Two Electron Energy | 3861.03277411 | Eh |
| Potential Energy | -4361.84493357 | Eh |
| Kinetic Energy | 2177.77244020 | Eh |
| Virial Ratio | 2.00289289 | |
| Dispersion correction | -0.027697517 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.24176 | -34.21518 | 1.02658 |
| y | -8.90193 | 9.45911 | 0.55718 |
| z | -9.97242 | 10.19056 | 0.21814 |
| μ [Debye] | 3.02025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07249337 | Eh |
| Final Single Point Energy | -2184.10019089 | |
| CPCM Dielectric | -0.03175868 | Eh |
| Nuclear Repulsion | 3079.37879011 | Eh |
| Dispersion correction | -0.027697517 | Eh |
Report data
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