GENERAL INFO
| Title: | ipfencarbazone_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/367529 |
| 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 | 1.720935 |
| Cl2 | C28 | 1.726906 |
| F3 | C17 | 1.335841 |
| F4 | C23 | 1.337066 |
| O5 | C13 | 1.208798 |
| O6 | C16 | 1.209078 |
| N7 | C11 | 1.482514 |
| N7 | C13 | 1.347415 |
| N7 | C12 | 1.417959 |
| N8 | C19 | 1.372223 |
| N8 | C16 | 1.389445 |
| N8 | C13 | 1.423878 |
| N9 | C20 | 1.402551 |
| N9 | N10 | 1.364311 |
| N9 | C16 | 1.366954 |
| N10 | C19 | 1.278783 |
| C11 | C15 | 1.520097 |
| C11 | H29 | 1.087807 |
| C11 | C14 | 1.519767 |
| C12 | C18 | 1.389040 |
| C12 | C17 | 1.389957 |
| C14 | H31 | 1.090206 |
| C14 | H32 | 1.090799 |
| C14 | H30 | 1.090329 |
| C15 | H34 | 1.091107 |
| C15 | H33 | 1.090506 |
| C15 | H35 | 1.090068 |
| C17 | C21 | 1.378806 |
| C18 | H36 | 1.080066 |
| C18 | C22 | 1.385020 |
| C19 | H37 | 1.078043 |
| C20 | C24 | 1.391777 |
| C20 | C25 | 1.387092 |
| C21 | H38 | 1.082527 |
| C21 | C23 | 1.381116 |
| C22 | H39 | 1.081351 |
| C22 | C23 | 1.380689 |
| C24 | C26 | 1.385441 |
| C25 | H40 | 1.082070 |
| C25 | C27 | 1.382740 |
| C26 | H41 | 1.081241 |
| C26 | C28 | 1.385160 |
| C27 | H42 | 1.080938 |
| C27 | C28 | 1.386400 |
Solvation input
| CPCM Dielectric | -0.03080999Eh |
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 | -2184.07264897 | Eh |
| Nuclear Repulsion | 3085.76708854 | Eh |
| Electronic Energy | -5269.83973751 | Eh |
| One Electron Energy | -9137.26249421 | Eh |
| Two Electron Energy | 3867.42275670 | Eh |
| Potential Energy | -4361.85087204 | Eh |
| Kinetic Energy | 2177.77822308 | Eh |
| Virial Ratio | 2.00289030 | |
| Dispersion correction | -0.027716856 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.81206 | -34.88747 | 0.92458 |
| y | -7.72455 | 8.24149 | 0.51694 |
| z | 7.98026 | -8.18601 | -0.20575 |
| μ [Debye] | 2.74281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2184.07264897 | Eh |
| Final Single Point Energy | -2184.10036582 | |
| CPCM Dielectric | -0.03080999 | Eh |
| Nuclear Repulsion | 3085.76708854 | Eh |
| Dispersion correction | -0.027716856 | Eh |
Report data
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