GENERAL INFO
| Title: | mefentrifluconazole_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436324 |
| 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 | 1.732039 |
| F2 | C19 | 1.336407 |
| F3 | C19 | 1.336834 |
| F4 | C19 | 1.341848 |
| O5 | C10 | 1.409202 |
| O5 | H35 | 0.963858 |
| O6 | C18 | 1.369166 |
| O6 | C22 | 1.370571 |
| N7 | C20 | 1.333784 |
| N7 | N8 | 1.336081 |
| N7 | C12 | 1.440795 |
| N8 | C21 | 1.308163 |
| N9 | C20 | 1.310547 |
| N9 | C21 | 1.345643 |
| C10 | C11 | 1.532580 |
| C10 | C13 | 1.530690 |
| C10 | C12 | 1.552348 |
| C11 | C15 | 1.393242 |
| C11 | C14 | 1.410738 |
| C12 | H29 | 1.089433 |
| C12 | H28 | 1.086500 |
| C13 | H32 | 1.090105 |
| C13 | H31 | 1.087472 |
| C13 | H30 | 1.091148 |
| C14 | C19 | 1.511517 |
| C14 | C16 | 1.391065 |
| C15 | H33 | 1.078352 |
| C15 | C17 | 1.382750 |
| C16 | C18 | 1.384810 |
| C16 | H34 | 1.080471 |
| C17 | C18 | 1.377396 |
| C17 | H36 | 1.081767 |
| C20 | H37 | 1.078843 |
| C21 | H38 | 1.078846 |
| C22 | C23 | 1.386662 |
| C22 | C24 | 1.389314 |
| C23 | H39 | 1.081947 |
| C23 | C25 | 1.385542 |
| C24 | H40 | 1.082857 |
| C24 | C26 | 1.386050 |
| C25 | H41 | 1.081173 |
| C25 | C27 | 1.385662 |
| C26 | H42 | 1.081190 |
| C26 | C27 | 1.385922 |
Solvation input
| CPCM Dielectric | -0.03190655Eh |
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 | -1769.53395789 | Eh |
| Nuclear Repulsion | 2733.90123394 | Eh |
| Electronic Energy | -4503.43519182 | Eh |
| One Electron Energy | -7864.76625074 | Eh |
| Two Electron Energy | 3361.33105891 | Eh |
| Potential Energy | -3533.35119713 | Eh |
| Kinetic Energy | 1763.81723924 | Eh |
| Virial Ratio | 2.00324111 | |
| Dispersion correction | -0.025352158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.08104 | -12.80827 | 1.27277 |
| y | 18.06358 | -18.11997 | -0.05639 |
| z | -15.56437 | 14.14136 | -1.42302 |
| μ [Debye] | 4.85483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53395789 | Eh |
| Final Single Point Energy | -1769.55931004 | |
| CPCM Dielectric | -0.03190655 | Eh |
| Nuclear Repulsion | 2733.90123394 | Eh |
| Dispersion correction | -0.025352158 | Eh |
Report data
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