GENERAL INFO
| Title: | imibenconazole_cis_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436982 |
| 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 | 1.724590 |
| Cl2 | C21 | 1.733591 |
| Cl3 | C24 | 1.729562 |
| S4 | C10 | 1.816091 |
| S4 | C11 | 1.752838 |
| N5 | N7 | 1.334098 |
| N5 | C9 | 1.438423 |
| N5 | C18 | 1.336763 |
| N6 | C15 | 1.382936 |
| N6 | C11 | 1.261346 |
| N7 | C25 | 1.307105 |
| N8 | C25 | 1.348797 |
| N8 | C18 | 1.309346 |
| C9 | H26 | 1.089543 |
| C9 | H27 | 1.090448 |
| C9 | C11 | 1.514237 |
| C10 | C12 | 1.499135 |
| C10 | H28 | 1.091961 |
| C10 | H29 | 1.089317 |
| C12 | C13 | 1.391997 |
| C12 | C14 | 1.390308 |
| C13 | C16 | 1.385762 |
| C13 | H30 | 1.083531 |
| C14 | H31 | 1.082199 |
| C14 | C17 | 1.386804 |
| C15 | C19 | 1.397473 |
| C15 | C20 | 1.394747 |
| C16 | C21 | 1.386774 |
| C16 | H32 | 1.081743 |
| C17 | H33 | 1.081692 |
| C17 | C21 | 1.384952 |
| C18 | H34 | 1.079021 |
| C19 | C22 | 1.383415 |
| C20 | C23 | 1.384159 |
| C20 | H35 | 1.082671 |
| C22 | C24 | 1.386061 |
| C22 | H36 | 1.081330 |
| C23 | C24 | 1.384710 |
| C23 | H37 | 1.081201 |
| C25 | H38 | 1.078989 |
Solvation input
| CPCM Dielectric | -0.02958995Eh |
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 | -2653.54429479 | Eh |
| Nuclear Repulsion | 2674.91054104 | Eh |
| Electronic Energy | -5328.45483582 | Eh |
| One Electron Energy | -8965.32024404 | Eh |
| Two Electron Energy | 3636.86540822 | Eh |
| Potential Energy | -5300.76370620 | Eh |
| Kinetic Energy | 2647.21941141 | Eh |
| Virial Ratio | 2.00238926 | |
| Dispersion correction | -0.021408674 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.45302 | -1.10850 | 0.34452 |
| y | -19.26721 | 18.96524 | -0.30197 |
| z | -2.48539 | 1.30514 | -1.18025 |
| μ [Debye] | 3.21803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54429479 | Eh |
| Final Single Point Energy | -2653.56570346 | |
| CPCM Dielectric | -0.02958995 | Eh |
| Nuclear Repulsion | 2674.91054104 | Eh |
| Dispersion correction | -0.021408674 | Eh |
Report data
This HTML file
