GENERAL INFO
| Title: | ipfencarbazone_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367535 |
| 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 | 1.721563 |
| Cl2 | C28 | 1.726459 |
| F3 | C17 | 1.336316 |
| F4 | C23 | 1.337074 |
| O5 | C13 | 1.209142 |
| O6 | C16 | 1.210576 |
| N7 | C13 | 1.344212 |
| N7 | C11 | 1.484543 |
| N7 | C12 | 1.414711 |
| N8 | C19 | 1.372077 |
| N8 | C16 | 1.388637 |
| N8 | C13 | 1.427097 |
| N9 | C20 | 1.403136 |
| N9 | N10 | 1.363942 |
| N9 | C16 | 1.367595 |
| N10 | C19 | 1.277888 |
| C11 | C14 | 1.518573 |
| C11 | C15 | 1.520544 |
| C11 | H29 | 1.090050 |
| C12 | C17 | 1.388069 |
| C12 | C18 | 1.388255 |
| C14 | H31 | 1.090242 |
| C14 | H32 | 1.090706 |
| C14 | H30 | 1.090254 |
| C15 | H34 | 1.090703 |
| C15 | H35 | 1.090679 |
| C15 | H33 | 1.090388 |
| C17 | C21 | 1.379695 |
| C18 | H36 | 1.080998 |
| C18 | C22 | 1.384227 |
| C19 | H37 | 1.078017 |
| C20 | C24 | 1.392988 |
| C20 | C25 | 1.387452 |
| C21 | H38 | 1.082393 |
| C21 | C23 | 1.381192 |
| C22 | H39 | 1.081503 |
| C22 | C23 | 1.381458 |
| C24 | C26 | 1.384843 |
| C25 | H40 | 1.081658 |
| C25 | C27 | 1.383306 |
| C26 | H41 | 1.081250 |
| C26 | C28 | 1.385278 |
| C27 | H42 | 1.080880 |
| C27 | C28 | 1.385382 |
Solvation input
| CPCM Dielectric | -0.03145698Eh |
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 | -2184.07241739 | Eh |
| Nuclear Repulsion | 3035.15617799 | Eh |
| Electronic Energy | -5219.22859538 | Eh |
| One Electron Energy | -9035.93205940 | Eh |
| Two Electron Energy | 3816.70346402 | Eh |
| Potential Energy | -4361.84132027 | Eh |
| Kinetic Energy | 2177.76890288 | Eh |
| Virial Ratio | 2.00289448 | |
| Dispersion correction | -0.026189180 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.71162 | -36.44649 | 1.26512 |
| y | -7.46724 | 8.14426 | 0.67702 |
| z | -15.96782 | 15.58023 | -0.38759 |
| μ [Debye] | 3.77791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07241739 | Eh |
| Final Single Point Energy | -2184.09860657 | |
| CPCM Dielectric | -0.03145698 | Eh |
| Nuclear Repulsion | 3035.15617799 | Eh |
| Dispersion correction | -0.026189180 | Eh |
Report data
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