GENERAL INFO
| Title: | ipfencarbazone_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367531 |
| 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 | 1.719934 |
| Cl2 | C28 | 1.726760 |
| F3 | C17 | 1.336090 |
| F4 | C23 | 1.336693 |
| O5 | C13 | 1.208990 |
| O6 | C16 | 1.208860 |
| N7 | C13 | 1.346892 |
| N7 | C11 | 1.482618 |
| N7 | C12 | 1.417582 |
| N8 | C19 | 1.371810 |
| N8 | C16 | 1.390355 |
| N8 | C13 | 1.424943 |
| N9 | N10 | 1.364309 |
| N9 | C20 | 1.403752 |
| N9 | C16 | 1.367851 |
| N10 | C19 | 1.278295 |
| C11 | C15 | 1.520308 |
| C11 | H29 | 1.087847 |
| C11 | C14 | 1.520046 |
| C12 | C17 | 1.389510 |
| C12 | C18 | 1.389090 |
| C14 | H32 | 1.090405 |
| C14 | H30 | 1.091092 |
| C14 | H31 | 1.090317 |
| C15 | H33 | 1.090766 |
| C15 | H35 | 1.090204 |
| C15 | H34 | 1.090341 |
| C17 | C21 | 1.378897 |
| C18 | H36 | 1.080073 |
| C18 | C22 | 1.385008 |
| C19 | H37 | 1.078042 |
| C20 | C24 | 1.390890 |
| C20 | C25 | 1.387700 |
| C21 | H38 | 1.082484 |
| C21 | C23 | 1.380899 |
| C22 | H39 | 1.081486 |
| C22 | C23 | 1.380981 |
| C24 | C26 | 1.386065 |
| C25 | C27 | 1.382230 |
| C25 | H40 | 1.082214 |
| C26 | C28 | 1.384800 |
| C26 | H41 | 1.081293 |
| C27 | H42 | 1.081070 |
| C27 | C28 | 1.386355 |
Solvation input
| CPCM Dielectric | -0.03164783Eh |
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 | -2184.07226944 | Eh |
| Nuclear Repulsion | 3029.33719355 | Eh |
| Electronic Energy | -5213.40946298 | Eh |
| One Electron Energy | -9024.22077818 | Eh |
| Two Electron Energy | 3810.81131520 | Eh |
| Potential Energy | -4361.84633657 | Eh |
| Kinetic Energy | 2177.77406714 | Eh |
| Virial Ratio | 2.00289204 | |
| Dispersion correction | -0.025992546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.19805 | -36.99209 | 1.20596 |
| y | 3.34516 | -1.88603 | 1.45913 |
| z | -3.45831 | 4.31544 | 0.85713 |
| μ [Debye] | 5.28184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07226944 | Eh |
| Final Single Point Energy | -2184.09826199 | |
| CPCM Dielectric | -0.03164783 | Eh |
| Nuclear Repulsion | 3029.33719355 | Eh |
| Dispersion correction | -0.025992546 | Eh |
Report data
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