GENERAL INFO
| Title: | imibenconazole_cis_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208841 |
| 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 | 1.728929 |
| Cl2 | C21 | 1.733851 |
| Cl3 | C24 | 1.729966 |
| S4 | C10 | 1.814838 |
| S4 | C11 | 1.752656 |
| N5 | C9 | 1.436381 |
| N5 | C18 | 1.336286 |
| N5 | N7 | 1.333253 |
| N6 | C15 | 1.386598 |
| N6 | C11 | 1.260292 |
| N7 | C25 | 1.307033 |
| N8 | C25 | 1.348361 |
| N8 | C18 | 1.309346 |
| C9 | C11 | 1.513430 |
| C9 | H26 | 1.090873 |
| C9 | H27 | 1.090048 |
| C10 | C12 | 1.501067 |
| C10 | H28 | 1.092623 |
| C10 | H29 | 1.089266 |
| C12 | C14 | 1.390973 |
| C12 | C13 | 1.390026 |
| C13 | C16 | 1.386778 |
| C13 | H30 | 1.082490 |
| C14 | C17 | 1.385885 |
| C14 | H31 | 1.082989 |
| C15 | C20 | 1.395463 |
| C15 | C19 | 1.395384 |
| C16 | C21 | 1.385030 |
| C16 | H32 | 1.081666 |
| C17 | C21 | 1.386376 |
| C17 | H33 | 1.081741 |
| C18 | H34 | 1.079063 |
| C19 | C22 | 1.386364 |
| C20 | C23 | 1.382122 |
| C20 | H35 | 1.082485 |
| C22 | C24 | 1.383605 |
| C22 | H36 | 1.081485 |
| C23 | C24 | 1.386948 |
| C23 | H37 | 1.081253 |
| C25 | H38 | 1.079078 |
Solvation input
| CPCM Dielectric | -0.02610709Eh |
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 | -2653.54287676 | Eh |
| Nuclear Repulsion | 2719.28811266 | Eh |
| Electronic Energy | -5372.83098942 | Eh |
| One Electron Energy | -9054.14157620 | Eh |
| Two Electron Energy | 3681.31058678 | Eh |
| Potential Energy | -5300.76336894 | Eh |
| Kinetic Energy | 2647.22049218 | Eh |
| Virial Ratio | 2.00238831 | |
| Dispersion correction | -0.022817473 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.77981 | -6.78664 | -0.00683 |
| y | -16.07274 | 16.14534 | 0.07260 |
| z | 2.82174 | -1.38986 | 1.43188 |
| μ [Debye] | 3.64427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54287676 | Eh |
| Final Single Point Energy | -2653.56569423 | |
| CPCM Dielectric | -0.02610709 | Eh |
| Nuclear Repulsion | 2719.28811266 | Eh |
| Dispersion correction | -0.022817473 | Eh |
Report data
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