GENERAL INFO
| Title: | imibenconazole_cis_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208791 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.730953 |
| Cl2 | C21 | 1.733879 |
| Cl3 | C24 | 1.731692 |
| S4 | C10 | 1.813972 |
| S4 | C11 | 1.752392 |
| N5 | C9 | 1.434744 |
| N5 | C18 | 1.336232 |
| N5 | N7 | 1.333966 |
| N6 | C15 | 1.383617 |
| N6 | C11 | 1.257124 |
| N7 | C25 | 1.307972 |
| N8 | C25 | 1.348539 |
| N8 | C18 | 1.308794 |
| C9 | C11 | 1.514672 |
| C9 | H27 | 1.091088 |
| C9 | H26 | 1.090686 |
| C10 | C12 | 1.501309 |
| C10 | H28 | 1.092245 |
| C10 | H29 | 1.089527 |
| C12 | C13 | 1.390459 |
| C12 | C14 | 1.390253 |
| C13 | C16 | 1.386372 |
| C13 | H30 | 1.083259 |
| C14 | C17 | 1.386025 |
| C14 | H31 | 1.082330 |
| C15 | C20 | 1.395655 |
| C15 | C19 | 1.395022 |
| C16 | C21 | 1.385872 |
| C16 | H32 | 1.081639 |
| C17 | C21 | 1.385205 |
| C17 | H33 | 1.081566 |
| C18 | H34 | 1.079029 |
| C19 | C22 | 1.385740 |
| C20 | C23 | 1.381440 |
| C20 | H35 | 1.081677 |
| C22 | C24 | 1.383030 |
| C22 | H36 | 1.081275 |
| C23 | C24 | 1.386115 |
| C23 | H37 | 1.081398 |
| C25 | H38 | 1.078782 |
Solvation input
| CPCM Dielectric | -0.02537410Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.54015728 | Eh |
| Nuclear Repulsion | 2799.63004826 | Eh |
| Electronic Energy | -5453.17020553 | Eh |
| One Electron Energy | -9215.33773990 | Eh |
| Two Electron Energy | 3762.16753437 | Eh |
| Potential Energy | -5300.76576415 | Eh |
| Kinetic Energy | 2647.22560687 | Eh |
| Virial Ratio | 2.00238535 | |
| Dispersion correction | -0.025957520 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.05845 | -7.13158 | 0.92687 |
| y | -13.01579 | 11.27348 | -1.74231 |
| z | -2.53680 | 3.70851 | 1.17171 |
| μ [Debye] | 5.83378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54015728 | Eh |
| Final Single Point Energy | -2653.5661148 | |
| CPCM Dielectric | -0.0253741 | Eh |
| Nuclear Repulsion | 2799.63004826 | Eh |
| Dispersion correction | -0.025957520 | Eh |
Report data
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