GENERAL INFO
| Title: | imibenconazole_trans_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208571 |
| 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 | 1.730701 |
| Cl2 | C21 | 1.732286 |
| Cl3 | C24 | 1.730151 |
| S4 | C10 | 1.821457 |
| S4 | C11 | 1.753542 |
| N5 | C9 | 1.434135 |
| N5 | C18 | 1.336579 |
| N5 | N7 | 1.334344 |
| N6 | C15 | 1.386748 |
| N6 | C11 | 1.258884 |
| N7 | C25 | 1.307734 |
| N8 | C25 | 1.348693 |
| N8 | C18 | 1.308178 |
| C9 | C11 | 1.516264 |
| C9 | H27 | 1.091068 |
| C9 | H26 | 1.090964 |
| C10 | C12 | 1.497621 |
| C10 | H28 | 1.090794 |
| C10 | H29 | 1.089127 |
| C12 | C14 | 1.393257 |
| C12 | C13 | 1.389312 |
| C13 | C16 | 1.388327 |
| C13 | H30 | 1.083023 |
| C14 | C17 | 1.383727 |
| C14 | H31 | 1.083419 |
| C15 | C19 | 1.396020 |
| C15 | C20 | 1.394580 |
| C16 | C21 | 1.384041 |
| C16 | H32 | 1.081480 |
| C17 | C21 | 1.387974 |
| C17 | H33 | 1.081537 |
| C18 | H34 | 1.078871 |
| C19 | C22 | 1.385222 |
| C20 | C23 | 1.381615 |
| C20 | H35 | 1.081655 |
| C22 | C24 | 1.383106 |
| C22 | H36 | 1.081284 |
| C23 | C24 | 1.385707 |
| C23 | H37 | 1.081246 |
| C25 | H38 | 1.078731 |
Solvation input
| CPCM Dielectric | -0.02609294Eh |
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 | -2653.54129629 | Eh |
| Nuclear Repulsion | 2640.93814901 | Eh |
| Electronic Energy | -5294.47944530 | Eh |
| One Electron Energy | -8897.53273862 | Eh |
| Two Electron Energy | 3603.05329333 | Eh |
| Potential Energy | -5300.75750128 | Eh |
| Kinetic Energy | 2647.21620499 | Eh |
| Virial Ratio | 2.00238934 | |
| Dispersion correction | -0.022787205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.50427 | 4.93746 | -0.56681 |
| y | 3.39094 | -2.33819 | 1.05274 |
| z | 5.36864 | -5.97433 | -0.60569 |
| μ [Debye] | 3.40678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54129629 | Eh |
| Final Single Point Energy | -2653.56408349 | |
| CPCM Dielectric | -0.02609294 | Eh |
| Nuclear Repulsion | 2640.93814901 | Eh |
| Dispersion correction | -0.022787205 | Eh |
Report data
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