GENERAL INFO
| Title: | imibenconazole_cis_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208696 |
| 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 | 1.730345 |
| Cl2 | C21 | 1.732037 |
| Cl3 | C24 | 1.730422 |
| S4 | C10 | 1.818876 |
| S4 | C11 | 1.747005 |
| N5 | C9 | 1.434664 |
| N5 | N7 | 1.335101 |
| N5 | C18 | 1.334167 |
| N6 | C15 | 1.388843 |
| N6 | C11 | 1.265056 |
| N7 | C25 | 1.306715 |
| N8 | C25 | 1.347076 |
| N8 | C18 | 1.308067 |
| C9 | C11 | 1.513862 |
| C9 | H27 | 1.090795 |
| C9 | H26 | 1.090722 |
| C10 | C12 | 1.497630 |
| C10 | H28 | 1.089168 |
| C10 | H29 | 1.088798 |
| C12 | C13 | 1.391186 |
| C12 | C14 | 1.391091 |
| C13 | C16 | 1.385885 |
| C13 | H30 | 1.082858 |
| C14 | C17 | 1.386224 |
| C14 | H31 | 1.082856 |
| C15 | C19 | 1.396459 |
| C15 | C20 | 1.394570 |
| C16 | C21 | 1.386083 |
| C16 | H32 | 1.081188 |
| C17 | C21 | 1.385899 |
| C17 | H33 | 1.081214 |
| C18 | H34 | 1.078721 |
| C19 | C22 | 1.385160 |
| C20 | C23 | 1.381825 |
| C20 | H35 | 1.081215 |
| C22 | C24 | 1.382780 |
| C22 | H36 | 1.081021 |
| C23 | C24 | 1.385575 |
| C23 | H37 | 1.080897 |
| C25 | H38 | 1.078498 |
Solvation input
| CPCM Dielectric | -0.03002403Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.53238670 | Eh |
| Nuclear Repulsion | 2631.90788109 | Eh |
| Electronic Energy | -5285.44026778 | Eh |
| One Electron Energy | -8879.42990916 | Eh |
| Two Electron Energy | 3593.98964138 | Eh |
| Potential Energy | -5300.77151031 | Eh |
| Kinetic Energy | 2647.23912361 | Eh |
| Virial Ratio | 2.00237729 | |
| Dispersion correction | -0.022697285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.79572 | -2.05993 | 0.73579 |
| y | -8.71478 | 8.64366 | -0.07113 |
| z | -3.86605 | 4.37196 | 0.50592 |
| μ [Debye] | 2.27686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5323867 | Eh |
| Final Single Point Energy | -2653.55508398 | |
| CPCM Dielectric | -0.03002403 | Eh |
| Nuclear Repulsion | 2631.90788109 | Eh |
| Dispersion correction | -0.022697285 | Eh |
Report data
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