GENERAL INFO
| Title: | mefentrifluconazole_CONF104_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207857 |
| 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 | 1.731785 |
| F2 | C19 | 1.343629 |
| F3 | C19 | 1.337064 |
| F4 | C19 | 1.335332 |
| O5 | C10 | 1.405371 |
| O5 | H35 | 0.963500 |
| O6 | C22 | 1.371492 |
| O6 | C18 | 1.364521 |
| N7 | C12 | 1.442127 |
| N7 | N8 | 1.336957 |
| N7 | C20 | 1.333003 |
| N8 | C21 | 1.307409 |
| N9 | C21 | 1.346006 |
| N9 | C20 | 1.311586 |
| C10 | C12 | 1.538776 |
| C10 | C11 | 1.535853 |
| C10 | C13 | 1.531137 |
| C11 | C14 | 1.405980 |
| C11 | C15 | 1.395884 |
| C12 | H29 | 1.088892 |
| C12 | H28 | 1.087821 |
| C13 | H30 | 1.091120 |
| C13 | H32 | 1.089993 |
| C13 | H31 | 1.086980 |
| C14 | C19 | 1.512572 |
| C14 | C16 | 1.395643 |
| C15 | C17 | 1.379658 |
| C15 | H33 | 1.079948 |
| C16 | C18 | 1.383595 |
| C16 | H34 | 1.080065 |
| C17 | C18 | 1.382706 |
| C17 | H36 | 1.081997 |
| C20 | H37 | 1.077697 |
| C21 | H38 | 1.078704 |
| C22 | C23 | 1.388614 |
| C22 | C24 | 1.386633 |
| C23 | C25 | 1.385900 |
| C23 | H39 | 1.082298 |
| C24 | C26 | 1.385758 |
| C24 | H40 | 1.082052 |
| C25 | C27 | 1.386287 |
| C25 | H41 | 1.081207 |
| C26 | C27 | 1.385611 |
| C26 | H42 | 1.081256 |
Solvation input
| CPCM Dielectric | -0.03451718Eh |
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 | -1769.53637876 | Eh |
| Nuclear Repulsion | 2599.41719948 | Eh |
| Electronic Energy | -4368.95357824 | Eh |
| One Electron Energy | -7595.26954011 | Eh |
| Two Electron Energy | 3226.31596187 | Eh |
| Potential Energy | -3533.33701398 | Eh |
| Kinetic Energy | 1763.80063521 | Eh |
| Virial Ratio | 2.00325192 | |
| Dispersion correction | -0.022003795 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.77240 | -15.84824 | -1.07584 |
| y | 19.62130 | -19.83060 | -0.20930 |
| z | -16.33363 | 14.57182 | -1.76181 |
| μ [Debye] | 5.27397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53637876 | Eh |
| Final Single Point Energy | -1769.55838256 | |
| CPCM Dielectric | -0.03451718 | Eh |
| Nuclear Repulsion | 2599.41719948 | Eh |
| Dispersion correction | -0.022003795 | Eh |
Report data
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