GENERAL INFO
| Title: | ipfencarbazone_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367533 |
| 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 | 1.721131 |
| Cl2 | C28 | 1.726850 |
| F3 | C17 | 1.337049 |
| F4 | C23 | 1.336415 |
| O5 | C13 | 1.208716 |
| O6 | C16 | 1.208941 |
| N7 | C11 | 1.484063 |
| N7 | C13 | 1.346168 |
| N7 | C12 | 1.416133 |
| N8 | C19 | 1.372870 |
| N8 | C16 | 1.391995 |
| N8 | C13 | 1.423679 |
| N9 | N10 | 1.364236 |
| N9 | C20 | 1.404365 |
| N9 | C16 | 1.366777 |
| N10 | C19 | 1.277731 |
| C11 | H29 | 1.090272 |
| C11 | C14 | 1.520294 |
| C11 | C15 | 1.521775 |
| C12 | C17 | 1.387718 |
| C12 | C18 | 1.389822 |
| C14 | H31 | 1.090391 |
| C14 | H32 | 1.087911 |
| C14 | H30 | 1.090749 |
| C15 | H35 | 1.090658 |
| C15 | H33 | 1.089251 |
| C15 | H34 | 1.090935 |
| C17 | C21 | 1.380003 |
| C18 | H36 | 1.081904 |
| C18 | C22 | 1.383207 |
| C19 | H37 | 1.077886 |
| C20 | C24 | 1.391406 |
| C20 | C25 | 1.387967 |
| C21 | H38 | 1.082383 |
| C21 | C23 | 1.379969 |
| C22 | C23 | 1.382281 |
| C22 | H39 | 1.081514 |
| C24 | C26 | 1.385860 |
| C25 | H40 | 1.082634 |
| C25 | C27 | 1.382518 |
| C26 | C28 | 1.385944 |
| C26 | H41 | 1.081628 |
| C27 | C28 | 1.386661 |
| C27 | H42 | 1.081615 |
Solvation input
| CPCM Dielectric | -0.03165881Eh |
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 | -2184.07178817 | Eh |
| Nuclear Repulsion | 3021.41573002 | Eh |
| Electronic Energy | -5205.48751819 | Eh |
| One Electron Energy | -9008.56404407 | Eh |
| Two Electron Energy | 3803.07652588 | Eh |
| Potential Energy | -4361.83338297 | Eh |
| Kinetic Energy | 2177.76159480 | Eh |
| Virial Ratio | 2.00289756 | |
| Dispersion correction | -0.025654929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.23203 | -37.14401 | 1.08802 |
| y | -0.95349 | 2.35851 | 1.40502 |
| z | -3.96734 | 4.71811 | 0.75077 |
| μ [Debye] | 4.90344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07178817 | Eh |
| Final Single Point Energy | -2184.0974431 | |
| CPCM Dielectric | -0.03165881 | Eh |
| Nuclear Repulsion | 3021.41573002 | Eh |
| Dispersion correction | -0.025654929 | Eh |
Report data
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