GENERAL INFO
| Title: | ipfencarbazone_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367536 |
| 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 | 1.720845 |
| Cl2 | C28 | 1.726570 |
| F3 | C17 | 1.336627 |
| F4 | C23 | 1.336856 |
| O5 | C13 | 1.208725 |
| O6 | C16 | 1.209957 |
| N7 | C11 | 1.481700 |
| N7 | C13 | 1.348369 |
| N7 | C12 | 1.418358 |
| N8 | C19 | 1.373416 |
| N8 | C16 | 1.390027 |
| N8 | C13 | 1.423214 |
| N9 | C20 | 1.403484 |
| N9 | N10 | 1.363927 |
| N9 | C16 | 1.365459 |
| N10 | C19 | 1.278079 |
| C11 | C15 | 1.518280 |
| C11 | H29 | 1.088008 |
| C11 | C14 | 1.520178 |
| C12 | C18 | 1.389132 |
| C12 | C17 | 1.389580 |
| C14 | H32 | 1.090380 |
| C14 | H31 | 1.089377 |
| C14 | H30 | 1.091004 |
| C15 | H33 | 1.089821 |
| C15 | H35 | 1.090414 |
| C15 | H34 | 1.089736 |
| C17 | C21 | 1.379159 |
| C18 | C22 | 1.384784 |
| C18 | H36 | 1.080001 |
| C19 | H37 | 1.078077 |
| C20 | C24 | 1.391754 |
| C20 | C25 | 1.385979 |
| C21 | H38 | 1.082463 |
| C21 | C23 | 1.381268 |
| C22 | H39 | 1.081455 |
| C22 | C23 | 1.381046 |
| C24 | C26 | 1.384364 |
| C25 | H40 | 1.081730 |
| C25 | C27 | 1.383762 |
| C26 | H41 | 1.081035 |
| C26 | C28 | 1.385926 |
| C27 | H42 | 1.080762 |
| C27 | C28 | 1.385349 |
Solvation input
| CPCM Dielectric | -0.03072580Eh |
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 | -2184.07350398 | Eh |
| Nuclear Repulsion | 3049.25486340 | Eh |
| Electronic Energy | -5233.32836738 | Eh |
| One Electron Energy | -9064.17379410 | Eh |
| Two Electron Energy | 3830.84542672 | Eh |
| Potential Energy | -4361.85755858 | Eh |
| Kinetic Energy | 2177.78405461 | Eh |
| Virial Ratio | 2.00288800 | |
| Dispersion correction | -0.026541756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.06415 | -36.09231 | 0.97183 |
| y | -7.67582 | 8.28577 | 0.60995 |
| z | -13.47025 | 12.99856 | -0.47169 |
| μ [Debye] | 3.15325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07350398 | Eh |
| Final Single Point Energy | -2184.10004573 | |
| CPCM Dielectric | -0.0307258 | Eh |
| Nuclear Repulsion | 3049.2548634 | Eh |
| Dispersion correction | -0.026541756 | Eh |
Report data
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