GENERAL INFO
| Title: | mefentrifluconazole_CONF107_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436348 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.731772 |
| F2 | C19 | 1.343500 |
| F3 | C19 | 1.337230 |
| F4 | C19 | 1.335110 |
| O5 | C10 | 1.405834 |
| O5 | H35 | 0.963708 |
| O6 | C22 | 1.371625 |
| O6 | C18 | 1.363569 |
| N7 | C20 | 1.332822 |
| N7 | C12 | 1.442657 |
| N7 | N8 | 1.336857 |
| N8 | C21 | 1.307337 |
| N9 | C21 | 1.345896 |
| N9 | C20 | 1.311665 |
| C10 | C13 | 1.531709 |
| C10 | C11 | 1.535797 |
| C10 | C12 | 1.538390 |
| C11 | C14 | 1.405624 |
| C11 | C15 | 1.396059 |
| C12 | H29 | 1.088813 |
| C12 | H28 | 1.087720 |
| C13 | H32 | 1.090049 |
| C13 | H30 | 1.091300 |
| C13 | H31 | 1.087214 |
| C14 | C19 | 1.512437 |
| C14 | C16 | 1.395864 |
| C15 | C17 | 1.379340 |
| C15 | H33 | 1.080044 |
| C16 | C18 | 1.383420 |
| C16 | H34 | 1.079796 |
| C17 | C18 | 1.383309 |
| C17 | H36 | 1.082025 |
| C20 | H37 | 1.077668 |
| C21 | H38 | 1.078733 |
| C22 | C24 | 1.388514 |
| C22 | C23 | 1.386367 |
| C23 | H39 | 1.082016 |
| C23 | C25 | 1.385885 |
| C24 | H40 | 1.082307 |
| C24 | C26 | 1.385900 |
| C25 | C27 | 1.385468 |
| C25 | H41 | 1.081177 |
| C26 | C27 | 1.386352 |
| C26 | H42 | 1.081187 |
Solvation input
| CPCM Dielectric | -0.03467660Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53678874 | Eh |
| Nuclear Repulsion | 2598.69435383 | Eh |
| Electronic Energy | -4368.23114257 | Eh |
| One Electron Energy | -7593.82169297 | Eh |
| Two Electron Energy | 3225.59055041 | Eh |
| Potential Energy | -3533.33911863 | Eh |
| Kinetic Energy | 1763.80232989 | Eh |
| Virial Ratio | 2.00325119 | |
| Dispersion correction | -0.021995995 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.59161 | -15.75795 | -1.16634 |
| y | 20.86096 | -20.95031 | -0.08935 |
| z | -15.16043 | 13.44447 | -1.71597 |
| μ [Debye] | 5.27867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53678874 | Eh |
| Final Single Point Energy | -1769.55878473 | |
| CPCM Dielectric | -0.0346766 | Eh |
| Nuclear Repulsion | 2598.69435383 | Eh |
| Dispersion correction | -0.021995995 | Eh |
Report data
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