GENERAL INFO
| Title: | imibenconazole_cis_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208718 |
| 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 | 1.727084 |
| Cl2 | C21 | 1.733574 |
| Cl3 | C24 | 1.729409 |
| S4 | C10 | 1.814887 |
| S4 | C11 | 1.761811 |
| N5 | C9 | 1.433836 |
| N5 | N7 | 1.335037 |
| N5 | C18 | 1.331522 |
| N6 | C15 | 1.385447 |
| N6 | C11 | 1.260183 |
| N7 | C25 | 1.306035 |
| N8 | C25 | 1.345941 |
| N8 | C18 | 1.309249 |
| C9 | C11 | 1.513961 |
| C9 | H26 | 1.091937 |
| C9 | H27 | 1.089054 |
| C10 | C12 | 1.502913 |
| C10 | H28 | 1.092952 |
| C10 | H29 | 1.089117 |
| C12 | C14 | 1.391245 |
| C12 | C13 | 1.389443 |
| C13 | C16 | 1.385863 |
| C13 | H30 | 1.081943 |
| C14 | C17 | 1.385404 |
| C14 | H31 | 1.082673 |
| C15 | C19 | 1.397189 |
| C15 | C20 | 1.393429 |
| C16 | C21 | 1.385062 |
| C16 | H32 | 1.081342 |
| C17 | C21 | 1.384155 |
| C17 | H33 | 1.080786 |
| C18 | H34 | 1.078730 |
| C19 | C22 | 1.384532 |
| C20 | C23 | 1.382660 |
| C20 | H35 | 1.081789 |
| C22 | C24 | 1.382043 |
| C22 | H36 | 1.080667 |
| C23 | C24 | 1.385594 |
| C23 | H37 | 1.080944 |
| C25 | H38 | 1.078522 |
Solvation input
| CPCM Dielectric | -0.03374517Eh |
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 | -2653.52566799 | Eh |
| Nuclear Repulsion | 2852.16818743 | Eh |
| Electronic Energy | -5505.69385542 | Eh |
| One Electron Energy | -9319.73277286 | Eh |
| Two Electron Energy | 3814.03891744 | Eh |
| Potential Energy | -5300.79065077 | Eh |
| Kinetic Energy | 2647.26498278 | Eh |
| Virial Ratio | 2.00236496 | |
| Dispersion correction | -0.028160048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.67679 | 4.78268 | 2.10589 |
| y | -18.53898 | 17.21571 | -1.32327 |
| z | 10.78357 | -9.76291 | 1.02066 |
| μ [Debye] | 6.83339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52566799 | Eh |
| Final Single Point Energy | -2653.55382803 | |
| CPCM Dielectric | -0.03374517 | Eh |
| Nuclear Repulsion | 2852.16818743 | Eh |
| Dispersion correction | -0.028160048 | Eh |
Report data
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