GENERAL INFO
| Title: | imibenconazole_cis_CONF161_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436984 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.729175 |
| Cl2 | C21 | 1.732668 |
| Cl3 | C24 | 1.729624 |
| S4 | C11 | 1.755053 |
| S4 | C10 | 1.819131 |
| N5 | C9 | 1.439930 |
| N5 | N7 | 1.333819 |
| N5 | C18 | 1.334592 |
| N6 | C11 | 1.260916 |
| N6 | C15 | 1.390539 |
| N7 | C25 | 1.308015 |
| N8 | C25 | 1.347578 |
| N8 | C18 | 1.310291 |
| C9 | H27 | 1.089083 |
| C9 | H26 | 1.089740 |
| C9 | C11 | 1.515633 |
| C10 | H28 | 1.090000 |
| C10 | H29 | 1.091185 |
| C10 | C12 | 1.499486 |
| C12 | C14 | 1.393779 |
| C12 | C13 | 1.389840 |
| C13 | H30 | 1.083133 |
| C13 | C16 | 1.388589 |
| C14 | H31 | 1.082197 |
| C14 | C17 | 1.383802 |
| C15 | C19 | 1.395486 |
| C15 | C20 | 1.393306 |
| C16 | H32 | 1.081533 |
| C16 | C21 | 1.383751 |
| C17 | C21 | 1.387542 |
| C17 | H33 | 1.081644 |
| C18 | H34 | 1.078760 |
| C19 | C22 | 1.386296 |
| C20 | H35 | 1.081810 |
| C20 | C23 | 1.382209 |
| C22 | C24 | 1.383528 |
| C22 | H36 | 1.081374 |
| C23 | C24 | 1.386498 |
| C23 | H37 | 1.081208 |
| C25 | H38 | 1.079009 |
Solvation input
| CPCM Dielectric | -0.02653151Eh |
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 | -2653.54190559 | Eh |
| Nuclear Repulsion | 2677.79371297 | Eh |
| Electronic Energy | -5331.33561856 | Eh |
| One Electron Energy | -8971.26318327 | Eh |
| Two Electron Energy | 3639.92756471 | Eh |
| Potential Energy | -5300.75356575 | Eh |
| Kinetic Energy | 2647.21166016 | Eh |
| Virial Ratio | 2.00239129 | |
| Dispersion correction | -0.022420099 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.57894 | -9.65999 | -0.08104 |
| y | -9.54478 | 9.55164 | 0.00686 |
| z | 1.33971 | 0.20958 | 1.54929 |
| μ [Debye] | 3.94340 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54190559 | Eh |
| Final Single Point Energy | -2653.56432569 | |
| CPCM Dielectric | -0.02653151 | Eh |
| Nuclear Repulsion | 2677.79371297 | Eh |
| Dispersion correction | -0.022420099 | Eh |
Report data
This HTML file
