GENERAL INFO
| Title: | mefentrifluconazole_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207922 |
| 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 | 1.731892 |
| F2 | C19 | 1.343542 |
| F3 | C19 | 1.336794 |
| F4 | C19 | 1.335556 |
| O5 | C10 | 1.402888 |
| O5 | H35 | 0.963540 |
| O6 | C22 | 1.368906 |
| O6 | C18 | 1.360992 |
| N7 | C12 | 1.441818 |
| N7 | N8 | 1.335501 |
| N7 | C20 | 1.334583 |
| N8 | C21 | 1.308250 |
| N9 | C21 | 1.347360 |
| N9 | C20 | 1.311452 |
| C10 | C12 | 1.539329 |
| C10 | C11 | 1.535677 |
| C10 | C13 | 1.532433 |
| C11 | C14 | 1.406819 |
| C11 | C15 | 1.395582 |
| C12 | H29 | 1.088935 |
| C12 | H28 | 1.088528 |
| C13 | H30 | 1.091655 |
| C13 | H32 | 1.089857 |
| C13 | H31 | 1.087891 |
| C14 | C19 | 1.513916 |
| C14 | C16 | 1.394735 |
| C15 | C17 | 1.380279 |
| C15 | H33 | 1.080290 |
| C16 | C18 | 1.384161 |
| C16 | H34 | 1.080092 |
| C17 | C18 | 1.382549 |
| C17 | H36 | 1.082295 |
| C20 | H37 | 1.078282 |
| C21 | H38 | 1.079132 |
| C22 | C23 | 1.388823 |
| C22 | C24 | 1.385716 |
| C23 | C25 | 1.385124 |
| C23 | H39 | 1.082622 |
| C24 | C26 | 1.386485 |
| C24 | H40 | 1.082232 |
| C25 | C27 | 1.386737 |
| C25 | H41 | 1.081404 |
| C26 | C27 | 1.385231 |
| C26 | H42 | 1.081399 |
Solvation input
| CPCM Dielectric | -0.03008667Eh |
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 | -1769.54658090 | Eh |
| Nuclear Repulsion | 2604.80657527 | Eh |
| Electronic Energy | -4374.35315617 | Eh |
| One Electron Energy | -7606.13207586 | Eh |
| Two Electron Energy | 3231.77891969 | Eh |
| Potential Energy | -3533.34373136 | Eh |
| Kinetic Energy | 1763.79715046 | Eh |
| Virial Ratio | 2.00325969 | |
| Dispersion correction | -0.022052550 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.37169 | -15.51111 | -1.13942 |
| y | 19.75766 | -19.92593 | -0.16827 |
| z | -16.44147 | 14.65249 | -1.78897 |
| μ [Debye] | 5.40813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5465809 | Eh |
| Final Single Point Energy | -1769.56863345 | |
| CPCM Dielectric | -0.03008667 | Eh |
| Nuclear Repulsion | 2604.80657527 | Eh |
| Dispersion correction | -0.022052550 | Eh |
Report data
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