GENERAL INFO
| Title: | imibenconazole_cis_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208778 |
| 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 | 1.729225 |
| Cl2 | C21 | 1.733630 |
| Cl3 | C24 | 1.730535 |
| S4 | C10 | 1.811871 |
| S4 | C11 | 1.763935 |
| N5 | C9 | 1.432049 |
| N5 | N7 | 1.335085 |
| N5 | C18 | 1.333726 |
| N6 | C15 | 1.382283 |
| N6 | C11 | 1.253418 |
| N7 | C25 | 1.306840 |
| N8 | C25 | 1.348100 |
| N8 | C18 | 1.309984 |
| C9 | C11 | 1.518514 |
| C9 | H27 | 1.091050 |
| C9 | H26 | 1.090019 |
| C10 | C12 | 1.502798 |
| C10 | H28 | 1.093847 |
| C10 | H29 | 1.089683 |
| C12 | C13 | 1.390443 |
| C12 | C14 | 1.389735 |
| C13 | C16 | 1.385583 |
| C13 | H30 | 1.083111 |
| C14 | C17 | 1.385875 |
| C14 | H31 | 1.082703 |
| C15 | C20 | 1.394323 |
| C15 | C19 | 1.393580 |
| C16 | C21 | 1.384314 |
| C16 | H32 | 1.081194 |
| C17 | C21 | 1.385083 |
| C17 | H33 | 1.081726 |
| C18 | H34 | 1.078700 |
| C19 | C22 | 1.384542 |
| C20 | C23 | 1.382415 |
| C20 | H35 | 1.081744 |
| C22 | C24 | 1.383671 |
| C22 | H36 | 1.081344 |
| C23 | C24 | 1.385061 |
| C23 | H37 | 1.080867 |
| C25 | H38 | 1.079062 |
Solvation input
| CPCM Dielectric | -0.02741492Eh |
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 | -2653.53732171 | Eh |
| Nuclear Repulsion | 2800.99931123 | Eh |
| Electronic Energy | -5454.53663294 | Eh |
| One Electron Energy | -9217.17721871 | Eh |
| Two Electron Energy | 3762.64058577 | Eh |
| Potential Energy | -5300.76728109 | Eh |
| Kinetic Energy | 2647.22995938 | Eh |
| Virial Ratio | 2.00238263 | |
| Dispersion correction | -0.027045983 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.94084 | 2.87760 | 1.93676 |
| y | -18.64332 | 17.61493 | -1.02839 |
| z | 1.03601 | 0.12528 | 1.16128 |
| μ [Debye] | 6.30715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53732171 | Eh |
| Final Single Point Energy | -2653.56436769 | |
| CPCM Dielectric | -0.02741492 | Eh |
| Nuclear Repulsion | 2800.99931123 | Eh |
| Dispersion correction | -0.027045983 | Eh |
Report data
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