GENERAL INFO
| Title: | ipfencarbazone_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367530 |
| 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 | 1.720576 |
| Cl2 | C28 | 1.725795 |
| F3 | C17 | 1.336554 |
| F4 | C23 | 1.336688 |
| O5 | C13 | 1.209045 |
| O6 | C16 | 1.209408 |
| N7 | C13 | 1.345326 |
| N7 | C11 | 1.483697 |
| N7 | C12 | 1.415854 |
| N8 | C19 | 1.371373 |
| N8 | C16 | 1.389390 |
| N8 | C13 | 1.426025 |
| N9 | N10 | 1.364311 |
| N9 | C20 | 1.403272 |
| N9 | C16 | 1.367547 |
| N10 | C19 | 1.278119 |
| C11 | C15 | 1.520615 |
| C11 | H29 | 1.089186 |
| C11 | C14 | 1.518823 |
| C12 | C17 | 1.388291 |
| C12 | C18 | 1.388900 |
| C14 | H32 | 1.090750 |
| C14 | H31 | 1.090412 |
| C14 | H30 | 1.090278 |
| C15 | H35 | 1.090777 |
| C15 | H34 | 1.090427 |
| C15 | H33 | 1.090761 |
| C17 | C21 | 1.378953 |
| C18 | H36 | 1.080732 |
| C18 | C22 | 1.384490 |
| C19 | H37 | 1.078053 |
| C20 | C24 | 1.391116 |
| C20 | C25 | 1.388271 |
| C21 | H38 | 1.082355 |
| C21 | C23 | 1.380932 |
| C22 | H39 | 1.081518 |
| C22 | C23 | 1.381304 |
| C24 | C26 | 1.386113 |
| C25 | H40 | 1.082355 |
| C25 | C27 | 1.381989 |
| C26 | C28 | 1.384716 |
| C26 | H41 | 1.081247 |
| C27 | C28 | 1.386623 |
| C27 | H42 | 1.081060 |
Solvation input
| CPCM Dielectric | -0.03243819Eh |
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 | -2184.07181625 | Eh |
| Nuclear Repulsion | 3030.58851056 | Eh |
| Electronic Energy | -5214.66032681 | Eh |
| One Electron Energy | -9026.78531849 | Eh |
| Two Electron Energy | 3812.12499168 | Eh |
| Potential Energy | -4361.84878870 | Eh |
| Kinetic Energy | 2177.77697244 | Eh |
| Virial Ratio | 2.00289049 | |
| Dispersion correction | -0.026036072 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.25261 | -36.97468 | 1.27793 |
| y | 2.79714 | -1.38705 | 1.41009 |
| z | -4.09703 | 5.02196 | 0.92493 |
| μ [Debye] | 5.37816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07181625 | Eh |
| Final Single Point Energy | -2184.09785232 | |
| CPCM Dielectric | -0.03243819 | Eh |
| Nuclear Repulsion | 3030.58851056 | Eh |
| Dispersion correction | -0.026036072 | Eh |
Report data
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