GENERAL INFO
| Title: | imibenconazole_cis_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208794 |
| 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 | 1.726931 |
| Cl2 | C21 | 1.733925 |
| Cl3 | C24 | 1.730861 |
| S4 | C10 | 1.818207 |
| S4 | C11 | 1.750203 |
| N5 | C9 | 1.441231 |
| N5 | C18 | 1.335289 |
| N5 | N7 | 1.333180 |
| N6 | C15 | 1.386613 |
| N6 | C11 | 1.259182 |
| N7 | C25 | 1.307462 |
| N8 | C25 | 1.347408 |
| N8 | C18 | 1.310158 |
| C9 | C11 | 1.514739 |
| C9 | H26 | 1.089235 |
| C9 | H27 | 1.089228 |
| C10 | C12 | 1.500376 |
| C10 | H29 | 1.092242 |
| C10 | H28 | 1.089596 |
| C12 | C14 | 1.390851 |
| C12 | C13 | 1.389757 |
| C13 | C16 | 1.385856 |
| C13 | H30 | 1.082157 |
| C14 | C17 | 1.385542 |
| C14 | H31 | 1.083343 |
| C15 | C19 | 1.396101 |
| C15 | C20 | 1.393154 |
| C16 | C21 | 1.384070 |
| C16 | H32 | 1.081489 |
| C17 | C21 | 1.385743 |
| C17 | H33 | 1.081635 |
| C18 | H34 | 1.078857 |
| C19 | C22 | 1.386319 |
| C20 | C23 | 1.382608 |
| C20 | H35 | 1.081427 |
| C22 | C24 | 1.383782 |
| C22 | H36 | 1.081216 |
| C23 | C24 | 1.386417 |
| C23 | H37 | 1.081115 |
| C25 | H38 | 1.079038 |
Solvation input
| CPCM Dielectric | -0.02620077Eh |
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 | -2653.54169962 | Eh |
| Nuclear Repulsion | 2756.79658878 | Eh |
| Electronic Energy | -5410.33828840 | Eh |
| One Electron Energy | -9129.57183433 | Eh |
| Two Electron Energy | 3719.23354593 | Eh |
| Potential Energy | -5300.78229955 | Eh |
| Kinetic Energy | 2647.24059993 | Eh |
| Virial Ratio | 2.00238025 | |
| Dispersion correction | -0.024072176 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.72546 | 3.23939 | 0.51393 |
| y | -21.53251 | 20.54196 | -0.99055 |
| z | -3.97700 | 4.23012 | 0.25312 |
| μ [Debye] | 2.90854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54169962 | Eh |
| Final Single Point Energy | -2653.56577179 | |
| CPCM Dielectric | -0.02620077 | Eh |
| Nuclear Repulsion | 2756.79658878 | Eh |
| Dispersion correction | -0.024072176 | Eh |
Report data
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