GENERAL INFO
| Title: | mefentrifluconazole_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436319 |
| 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 | 1.732172 |
| F2 | C19 | 1.336319 |
| F3 | C19 | 1.336973 |
| F4 | C19 | 1.341992 |
| O5 | C10 | 1.408952 |
| O5 | H35 | 0.964226 |
| O6 | C18 | 1.368895 |
| O6 | C22 | 1.370877 |
| N7 | C20 | 1.334008 |
| N7 | N8 | 1.335883 |
| N7 | C12 | 1.440420 |
| N8 | C21 | 1.308237 |
| N9 | C20 | 1.310445 |
| N9 | C21 | 1.345728 |
| C10 | C11 | 1.532976 |
| C10 | C13 | 1.530393 |
| C10 | C12 | 1.552237 |
| C11 | C15 | 1.393524 |
| C11 | C14 | 1.410592 |
| C12 | H29 | 1.089462 |
| C12 | H28 | 1.086494 |
| C13 | H30 | 1.090691 |
| C13 | H32 | 1.087696 |
| C13 | H31 | 1.091669 |
| C14 | C19 | 1.511696 |
| C14 | C16 | 1.391406 |
| C15 | H33 | 1.078448 |
| C15 | C17 | 1.382611 |
| C16 | C18 | 1.384794 |
| C16 | H34 | 1.080482 |
| C17 | C18 | 1.377677 |
| C17 | H36 | 1.081810 |
| C20 | H37 | 1.078765 |
| C21 | H38 | 1.078724 |
| C22 | C23 | 1.386726 |
| C22 | C24 | 1.389177 |
| C23 | H39 | 1.081944 |
| C23 | C25 | 1.385504 |
| C24 | H40 | 1.082776 |
| C24 | C26 | 1.385929 |
| C25 | H41 | 1.081186 |
| C25 | C27 | 1.385643 |
| C26 | H42 | 1.081157 |
| C26 | C27 | 1.385959 |
Solvation input
| CPCM Dielectric | -0.03196672Eh |
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 | -1769.53407018 | Eh |
| Nuclear Repulsion | 2731.66164141 | Eh |
| Electronic Energy | -4501.19571159 | Eh |
| One Electron Energy | -7860.29023344 | Eh |
| Two Electron Energy | 3359.09452185 | Eh |
| Potential Energy | -3533.34607050 | Eh |
| Kinetic Energy | 1763.81200031 | Eh |
| Virial Ratio | 2.00324415 | |
| Dispersion correction | -0.025265474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.20073 | -12.94789 | 1.25284 |
| y | 18.20394 | -18.25813 | -0.05419 |
| z | -15.46494 | 14.04479 | -1.42015 |
| μ [Debye] | 4.81560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53407018 | Eh |
| Final Single Point Energy | -1769.55933566 | |
| CPCM Dielectric | -0.03196672 | Eh |
| Nuclear Repulsion | 2731.66164141 | Eh |
| Dispersion correction | -0.025265474 | Eh |
Report data
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