GENERAL INFO
| Title: | ipfencarbazone_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367534 |
| 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 | 1.720620 |
| Cl2 | C28 | 1.727464 |
| F3 | C17 | 1.331259 |
| F4 | C23 | 1.337710 |
| O5 | C13 | 1.210465 |
| O6 | C16 | 1.208522 |
| N7 | C11 | 1.491000 |
| N7 | C13 | 1.346355 |
| N7 | C12 | 1.417812 |
| N8 | C19 | 1.373151 |
| N8 | C16 | 1.389886 |
| N8 | C13 | 1.422856 |
| N9 | C20 | 1.402598 |
| N9 | N10 | 1.363909 |
| N9 | C16 | 1.367807 |
| N10 | C19 | 1.278285 |
| C11 | C15 | 1.517607 |
| C11 | C14 | 1.521088 |
| C11 | H29 | 1.091387 |
| C12 | C17 | 1.388166 |
| C12 | C18 | 1.389725 |
| C14 | H32 | 1.090926 |
| C14 | H30 | 1.089427 |
| C14 | H31 | 1.089479 |
| C15 | H35 | 1.090133 |
| C15 | H33 | 1.089996 |
| C15 | H34 | 1.090486 |
| C17 | C21 | 1.379998 |
| C18 | H36 | 1.082332 |
| C18 | C22 | 1.385039 |
| C19 | H37 | 1.077954 |
| C20 | C24 | 1.391744 |
| C20 | C25 | 1.387711 |
| C21 | H38 | 1.082450 |
| C21 | C23 | 1.380787 |
| C22 | C23 | 1.380867 |
| C22 | H39 | 1.081616 |
| C24 | C26 | 1.385923 |
| C25 | H40 | 1.082106 |
| C25 | C27 | 1.382609 |
| C26 | H41 | 1.081287 |
| C26 | C28 | 1.384853 |
| C27 | H42 | 1.080997 |
| C27 | C28 | 1.386509 |
Solvation input
| CPCM Dielectric | -0.03358560Eh |
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 | -2184.07169140 | Eh |
| Nuclear Repulsion | 3073.72926322 | Eh |
| Electronic Energy | -5257.80095462 | Eh |
| One Electron Energy | -9113.47321665 | Eh |
| Two Electron Energy | 3855.67226203 | Eh |
| Potential Energy | -4361.82808403 | Eh |
| Kinetic Energy | 2177.75639262 | Eh |
| Virial Ratio | 2.00289991 | |
| Dispersion correction | -0.027387274 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.10350 | -35.15851 | 0.94499 |
| y | -11.85509 | 12.08979 | 0.23470 |
| z | -2.18659 | 0.83523 | -1.35136 |
| μ [Debye] | 4.23366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.0716914 | Eh |
| Final Single Point Energy | -2184.09907868 | |
| CPCM Dielectric | -0.0335856 | Eh |
| Nuclear Repulsion | 3073.72926322 | Eh |
| Dispersion correction | -0.027387274 | Eh |
Report data
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