GENERAL INFO
| Title: | ipfencarbazone_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367539 |
| 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 | 1.721034 |
| Cl2 | C28 | 1.726398 |
| F3 | C17 | 1.337012 |
| F4 | C23 | 1.336866 |
| O5 | C13 | 1.208194 |
| O6 | C16 | 1.209127 |
| N7 | C12 | 1.415824 |
| N7 | C13 | 1.345453 |
| N7 | C11 | 1.483327 |
| N8 | C19 | 1.371251 |
| N8 | C16 | 1.389768 |
| N8 | C13 | 1.423638 |
| N9 | C20 | 1.402588 |
| N9 | N10 | 1.364727 |
| N9 | C16 | 1.366699 |
| N10 | C19 | 1.278819 |
| C11 | C14 | 1.519683 |
| C11 | C15 | 1.522009 |
| C11 | H29 | 1.089800 |
| C12 | C17 | 1.388121 |
| C12 | C18 | 1.389179 |
| C14 | H32 | 1.088355 |
| C14 | H31 | 1.090461 |
| C14 | H30 | 1.090484 |
| C15 | H35 | 1.090215 |
| C15 | H33 | 1.087946 |
| C15 | H34 | 1.090242 |
| C17 | C21 | 1.379676 |
| C18 | H36 | 1.081761 |
| C18 | C22 | 1.383347 |
| C19 | H37 | 1.077992 |
| C20 | C24 | 1.391968 |
| C20 | C25 | 1.387166 |
| C21 | H38 | 1.082464 |
| C21 | C23 | 1.380528 |
| C22 | H39 | 1.081352 |
| C22 | C23 | 1.381834 |
| C24 | C26 | 1.385040 |
| C25 | H40 | 1.082055 |
| C25 | C27 | 1.382597 |
| C26 | H41 | 1.081083 |
| C26 | C28 | 1.384806 |
| C27 | H42 | 1.080986 |
| C27 | C28 | 1.386136 |
Solvation input
| CPCM Dielectric | -0.03100371Eh |
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 | -2184.07182989 | Eh |
| Nuclear Repulsion | 3078.93234634 | Eh |
| Electronic Energy | -5263.00417622 | Eh |
| One Electron Energy | -9123.73984817 | Eh |
| Two Electron Energy | 3860.73567195 | Eh |
| Potential Energy | -4361.86181625 | Eh |
| Kinetic Energy | 2177.78998636 | Eh |
| Virial Ratio | 2.00288450 | |
| Dispersion correction | -0.027384796 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.49456 | -34.59858 | 0.89598 |
| y | -12.75850 | 13.27558 | 0.51707 |
| z | -9.84326 | 9.86301 | 0.01975 |
| μ [Debye] | 2.62991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07182989 | Eh |
| Final Single Point Energy | -2184.09921468 | |
| CPCM Dielectric | -0.03100371 | Eh |
| Nuclear Repulsion | 3078.93234634 | Eh |
| Dispersion correction | -0.027384796 | Eh |
Report data
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