GENERAL INFO
| Title: | mefentrifluconazole_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436364 |
| 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 | 1.732479 |
| F2 | C19 | 1.336192 |
| F3 | C19 | 1.336825 |
| F4 | C19 | 1.342455 |
| O5 | C10 | 1.405895 |
| O5 | H35 | 0.963768 |
| O6 | C18 | 1.365790 |
| O6 | C22 | 1.366878 |
| N7 | C20 | 1.335153 |
| N7 | N8 | 1.334398 |
| N7 | C12 | 1.439654 |
| N8 | C21 | 1.309476 |
| N9 | C20 | 1.310777 |
| N9 | C21 | 1.347225 |
| C10 | C11 | 1.534158 |
| C10 | C13 | 1.531091 |
| C10 | C12 | 1.552178 |
| C11 | C15 | 1.393544 |
| C11 | C14 | 1.410873 |
| C12 | H29 | 1.090061 |
| C12 | H28 | 1.086614 |
| C13 | H30 | 1.090933 |
| C13 | H32 | 1.088042 |
| C13 | H31 | 1.091784 |
| C14 | C19 | 1.512710 |
| C14 | C16 | 1.391814 |
| C15 | H33 | 1.078721 |
| C15 | C17 | 1.382942 |
| C16 | C18 | 1.384861 |
| C16 | H34 | 1.080702 |
| C17 | C18 | 1.377716 |
| C17 | H36 | 1.082190 |
| C20 | H37 | 1.079028 |
| C21 | H38 | 1.079065 |
| C22 | C23 | 1.387178 |
| C22 | C24 | 1.389391 |
| C23 | H39 | 1.082348 |
| C23 | C25 | 1.385412 |
| C24 | H40 | 1.083040 |
| C24 | C26 | 1.385953 |
| C25 | H41 | 1.081495 |
| C25 | C27 | 1.385875 |
| C26 | H42 | 1.081431 |
| C26 | C27 | 1.385782 |
Solvation input
| CPCM Dielectric | -0.02743129Eh |
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 | -1769.54359424 | Eh |
| Nuclear Repulsion | 2725.34564695 | Eh |
| Electronic Energy | -4494.88924118 | Eh |
| One Electron Energy | -7847.64222478 | Eh |
| Two Electron Energy | 3352.75298360 | Eh |
| Potential Energy | -3533.34283811 | Eh |
| Kinetic Energy | 1763.79924387 | Eh |
| Virial Ratio | 2.00325681 | |
| Dispersion correction | -0.025029554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.96288 | -12.71923 | 1.24365 |
| y | 18.21460 | -18.24036 | -0.02576 |
| z | -15.25766 | 13.85976 | -1.39791 |
| μ [Debye] | 4.75626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54359424 | Eh |
| Final Single Point Energy | -1769.56862379 | |
| CPCM Dielectric | -0.02743129 | Eh |
| Nuclear Repulsion | 2725.34564695 | Eh |
| Dispersion correction | -0.025029554 | Eh |
Report data
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