GENERAL INFO
| Title: | imibenconazole_cis_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436992 |
| 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 | 1.726347 |
| Cl2 | C21 | 1.732432 |
| Cl3 | C24 | 1.729402 |
| S4 | C11 | 1.753482 |
| S4 | C10 | 1.820643 |
| N5 | C9 | 1.438273 |
| N5 | C18 | 1.335608 |
| N5 | N7 | 1.333780 |
| N6 | C11 | 1.262443 |
| N6 | C15 | 1.388296 |
| N7 | C25 | 1.307664 |
| N8 | C18 | 1.309882 |
| N8 | C25 | 1.347511 |
| C9 | H26 | 1.090775 |
| C9 | H27 | 1.088535 |
| C9 | C11 | 1.515970 |
| C10 | H28 | 1.090784 |
| C10 | C12 | 1.497276 |
| C10 | H29 | 1.089466 |
| C12 | C14 | 1.389681 |
| C12 | C13 | 1.392506 |
| C13 | H30 | 1.082515 |
| C13 | C16 | 1.384063 |
| C14 | H31 | 1.083114 |
| C14 | C17 | 1.388062 |
| C15 | C20 | 1.396123 |
| C15 | C19 | 1.396164 |
| C16 | C21 | 1.387798 |
| C16 | H32 | 1.081744 |
| C17 | H33 | 1.081592 |
| C17 | C21 | 1.384191 |
| C18 | H34 | 1.078940 |
| C19 | C22 | 1.384236 |
| C20 | C23 | 1.383575 |
| C20 | H35 | 1.083110 |
| C22 | H36 | 1.081300 |
| C22 | C24 | 1.384914 |
| C23 | C24 | 1.384961 |
| C23 | H37 | 1.081274 |
| C25 | H38 | 1.078845 |
Solvation input
| CPCM Dielectric | -0.02592871Eh |
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 | -2653.54351218 | Eh |
| Nuclear Repulsion | 2614.92427670 | Eh |
| Electronic Energy | -5268.46778887 | Eh |
| One Electron Energy | -8845.28233584 | Eh |
| Two Electron Energy | 3576.81454697 | Eh |
| Potential Energy | -5300.75592801 | Eh |
| Kinetic Energy | 2647.21241583 | Eh |
| Virial Ratio | 2.00239161 | |
| Dispersion correction | -0.020743354 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.21218 | 2.01876 | -0.19341 |
| y | -20.17057 | 19.79206 | -0.37851 |
| z | -0.27567 | 0.67289 | 0.39722 |
| μ [Debye] | 1.47875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54351218 | Eh |
| Final Single Point Energy | -2653.56425553 | |
| CPCM Dielectric | -0.02592871 | Eh |
| Nuclear Repulsion | 2614.9242767 | Eh |
| Dispersion correction | -0.020743354 | Eh |
Report data
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