GENERAL INFO
| Title: | imibenconazole_cis_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208730 |
| 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 | 1.726826 |
| Cl2 | C21 | 1.733972 |
| Cl3 | C24 | 1.730035 |
| S4 | C10 | 1.814091 |
| S4 | C11 | 1.752949 |
| N5 | C9 | 1.437695 |
| N5 | N7 | 1.335951 |
| N5 | C18 | 1.334743 |
| N6 | C15 | 1.389431 |
| N6 | C11 | 1.263460 |
| N7 | C25 | 1.306601 |
| N8 | C25 | 1.346940 |
| N8 | C18 | 1.308448 |
| C9 | C11 | 1.513591 |
| C9 | H27 | 1.090199 |
| C9 | H26 | 1.089051 |
| C10 | C12 | 1.501235 |
| C10 | H29 | 1.092368 |
| C10 | H28 | 1.088655 |
| C12 | C14 | 1.391536 |
| C12 | C13 | 1.389519 |
| C13 | C16 | 1.386459 |
| C13 | H30 | 1.082449 |
| C14 | C17 | 1.385550 |
| C14 | H31 | 1.083301 |
| C15 | C19 | 1.397245 |
| C15 | C20 | 1.393410 |
| C16 | C21 | 1.383902 |
| C16 | H32 | 1.081391 |
| C17 | C21 | 1.386028 |
| C17 | H33 | 1.081439 |
| C18 | H34 | 1.078780 |
| C19 | C22 | 1.385787 |
| C20 | C23 | 1.383157 |
| C20 | H35 | 1.081627 |
| C22 | C24 | 1.383864 |
| C22 | H36 | 1.081163 |
| C23 | C24 | 1.385821 |
| C23 | H37 | 1.080856 |
| C25 | H38 | 1.078441 |
Solvation input
| CPCM Dielectric | -0.02931816Eh |
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 | -2653.52910124 | Eh |
| Nuclear Repulsion | 2802.14221984 | Eh |
| Electronic Energy | -5455.67132108 | Eh |
| One Electron Energy | -9219.62093425 | Eh |
| Two Electron Energy | 3763.94961317 | Eh |
| Potential Energy | -5300.78776437 | Eh |
| Kinetic Energy | 2647.25866313 | Eh |
| Virial Ratio | 2.00236865 | |
| Dispersion correction | -0.025184971 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.31957 | -0.19275 | -0.51232 |
| y | -19.28036 | 19.12483 | -0.15553 |
| z | -5.79242 | 4.02573 | -1.76669 |
| μ [Debye] | 4.69225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52910124 | Eh |
| Final Single Point Energy | -2653.55428621 | |
| CPCM Dielectric | -0.02931816 | Eh |
| Nuclear Repulsion | 2802.14221984 | Eh |
| Dispersion correction | -0.025184971 | Eh |
Report data
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