GENERAL INFO
| Title: | ipfencarbazone_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367525 |
| 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 | 1.720278 |
| Cl2 | C28 | 1.726577 |
| F3 | C17 | 1.336711 |
| F4 | C23 | 1.336774 |
| O5 | C13 | 1.208525 |
| O6 | C16 | 1.210365 |
| N7 | C11 | 1.482266 |
| N7 | C13 | 1.348677 |
| N7 | C12 | 1.418445 |
| N8 | C19 | 1.372894 |
| N8 | C16 | 1.389691 |
| N8 | C13 | 1.423135 |
| N9 | N10 | 1.363927 |
| N9 | C16 | 1.365534 |
| N9 | C20 | 1.403670 |
| N10 | C19 | 1.278165 |
| C11 | C15 | 1.518829 |
| C11 | H29 | 1.089004 |
| C11 | C14 | 1.521060 |
| C12 | C18 | 1.389443 |
| C12 | C17 | 1.389606 |
| C14 | H32 | 1.090550 |
| C14 | H31 | 1.090000 |
| C14 | H30 | 1.091693 |
| C15 | H34 | 1.090418 |
| C15 | H33 | 1.090493 |
| C15 | H35 | 1.090255 |
| C17 | C21 | 1.379040 |
| C18 | C22 | 1.385007 |
| C18 | H36 | 1.080148 |
| C19 | H37 | 1.078137 |
| C20 | C25 | 1.386261 |
| C20 | C24 | 1.391849 |
| C21 | H38 | 1.082400 |
| C21 | C23 | 1.381108 |
| C22 | C23 | 1.381361 |
| C22 | H39 | 1.081608 |
| C24 | C26 | 1.384614 |
| C25 | H40 | 1.082418 |
| C25 | C27 | 1.383509 |
| C26 | H41 | 1.081323 |
| C26 | C28 | 1.385904 |
| C27 | H42 | 1.080934 |
| C27 | C28 | 1.385804 |
Solvation input
| CPCM Dielectric | -0.03175352Eh |
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 | -2184.07328785 | Eh |
| Nuclear Repulsion | 3018.00923343 | Eh |
| Electronic Energy | -5202.08252127 | Eh |
| One Electron Energy | -9001.31186268 | Eh |
| Two Electron Energy | 3799.22934140 | Eh |
| Potential Energy | -4361.84350103 | Eh |
| Kinetic Energy | 2177.77021318 | Eh |
| Virial Ratio | 2.00289428 | |
| Dispersion correction | -0.026291023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.22263 | -38.00582 | 1.21680 |
| y | 3.62479 | -1.85857 | 1.76622 |
| z | -9.50697 | 9.35456 | -0.15241 |
| μ [Debye] | 5.46538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07328785 | Eh |
| Final Single Point Energy | -2184.09957887 | |
| CPCM Dielectric | -0.03175352 | Eh |
| Nuclear Repulsion | 3018.00923343 | Eh |
| Dispersion correction | -0.026291023 | Eh |
Report data
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