GENERAL INFO
| Title: | mefentrifluconazole_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436326 |
| 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 | 1.732092 |
| F2 | C19 | 1.343567 |
| F3 | C19 | 1.333911 |
| F4 | C19 | 1.338037 |
| O5 | H35 | 0.970554 |
| O5 | C10 | 1.407429 |
| O6 | C18 | 1.366876 |
| O6 | C22 | 1.370975 |
| N7 | N8 | 1.337507 |
| N7 | C20 | 1.330119 |
| N7 | C12 | 1.445045 |
| N8 | C21 | 1.309203 |
| N9 | C20 | 1.312940 |
| N9 | C21 | 1.343186 |
| C10 | C11 | 1.534871 |
| C10 | C13 | 1.524461 |
| C10 | C12 | 1.546093 |
| C11 | C15 | 1.394917 |
| C11 | C14 | 1.406228 |
| C12 | H28 | 1.090816 |
| C12 | H29 | 1.087311 |
| C13 | H30 | 1.088672 |
| C13 | H32 | 1.091351 |
| C13 | H31 | 1.089542 |
| C14 | C16 | 1.394269 |
| C14 | C19 | 1.512218 |
| C15 | H33 | 1.080574 |
| C15 | C17 | 1.380573 |
| C16 | H34 | 1.080468 |
| C16 | C18 | 1.383512 |
| C17 | C18 | 1.381261 |
| C17 | H36 | 1.081789 |
| C20 | H37 | 1.078543 |
| C21 | H38 | 1.078273 |
| C22 | C23 | 1.386231 |
| C22 | C24 | 1.388539 |
| C23 | C25 | 1.385745 |
| C23 | H39 | 1.081475 |
| C24 | H40 | 1.081996 |
| C24 | C26 | 1.385717 |
| C25 | C27 | 1.384997 |
| C25 | H41 | 1.080812 |
| C26 | H42 | 1.080860 |
| C26 | C27 | 1.385913 |
Solvation input
| CPCM Dielectric | -0.03714341Eh |
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 | -1769.53838209 | Eh |
| Nuclear Repulsion | 2693.89526192 | Eh |
| Electronic Energy | -4463.43364401 | Eh |
| One Electron Energy | -7785.07128656 | Eh |
| Two Electron Energy | 3321.63764255 | Eh |
| Potential Energy | -3533.35324965 | Eh |
| Kinetic Energy | 1763.81486756 | Eh |
| Virial Ratio | 2.00324496 | |
| Dispersion correction | -0.023375486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.13282 | -14.41252 | 0.72029 |
| y | 19.33045 | -17.83949 | 1.49096 |
| z | -15.54047 | 13.10630 | -2.43417 |
| μ [Debye] | 7.48299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53838209 | Eh |
| Final Single Point Energy | -1769.56175758 | |
| CPCM Dielectric | -0.03714341 | Eh |
| Nuclear Repulsion | 2693.89526192 | Eh |
| Dispersion correction | -0.023375486 | Eh |
Report data
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