GENERAL INFO
| Title: | mefentrifluconazole_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207888 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732018 |
| F2 | C19 | 1.343191 |
| F3 | C19 | 1.337133 |
| F4 | C19 | 1.335639 |
| O5 | C10 | 1.406115 |
| O5 | H35 | 0.963577 |
| O6 | C22 | 1.366587 |
| O6 | C18 | 1.360599 |
| N7 | C12 | 1.439475 |
| N7 | C20 | 1.335370 |
| N7 | N8 | 1.334763 |
| N8 | C21 | 1.309151 |
| N9 | C21 | 1.346803 |
| N9 | C20 | 1.310642 |
| C10 | C12 | 1.548705 |
| C10 | C11 | 1.534481 |
| C10 | C13 | 1.530592 |
| C11 | C14 | 1.408794 |
| C11 | C15 | 1.395110 |
| C12 | H29 | 1.090193 |
| C12 | H28 | 1.087024 |
| C13 | H31 | 1.091867 |
| C13 | H30 | 1.091012 |
| C13 | H32 | 1.087047 |
| C14 | C19 | 1.513547 |
| C14 | C16 | 1.394326 |
| C15 | C17 | 1.380734 |
| C15 | H33 | 1.079498 |
| C16 | C18 | 1.384720 |
| C16 | H34 | 1.080023 |
| C17 | C18 | 1.381337 |
| C17 | H36 | 1.082316 |
| C20 | H37 | 1.079145 |
| C21 | H38 | 1.079058 |
| C22 | C23 | 1.388926 |
| C22 | C24 | 1.387200 |
| C23 | C25 | 1.385885 |
| C23 | H39 | 1.082512 |
| C24 | C26 | 1.385428 |
| C24 | H40 | 1.082387 |
| C25 | C27 | 1.386137 |
| C25 | H41 | 1.081505 |
| C26 | C27 | 1.385714 |
| C26 | H42 | 1.081465 |
Solvation input
| CPCM Dielectric | -0.02938574Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1769.54532811 | Eh |
| Nuclear Repulsion | 2671.97858142 | Eh |
| Electronic Energy | -4441.52390953 | Eh |
| One Electron Energy | -7740.73267471 | Eh |
| Two Electron Energy | 3299.20876518 | Eh |
| Potential Energy | -3533.33483020 | Eh |
| Kinetic Energy | 1763.78950209 | Eh |
| Virial Ratio | 2.00326333 | |
| Dispersion correction | -0.023658361 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.88489 | -13.45444 | 0.43045 |
| y | 23.24589 | -23.21259 | 0.03330 |
| z | -10.58559 | 9.21401 | -1.37158 |
| μ [Debye] | 3.65492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54532811 | Eh |
| Final Single Point Energy | -1769.56898647 | |
| CPCM Dielectric | -0.02938574 | Eh |
| Nuclear Repulsion | 2671.97858142 | Eh |
| Dispersion correction | -0.023658361 | Eh |
Report data
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