GENERAL INFO
| Title: | imibenconazole_cis_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436909 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.727099 |
| Cl2 | C21 | 1.733475 |
| Cl3 | C24 | 1.729210 |
| S4 | C10 | 1.814724 |
| S4 | C11 | 1.762056 |
| N5 | C18 | 1.332267 |
| N5 | N7 | 1.335174 |
| N5 | C9 | 1.432877 |
| N6 | C11 | 1.259867 |
| N6 | C15 | 1.385252 |
| N7 | C25 | 1.306282 |
| N8 | C25 | 1.346891 |
| N8 | C18 | 1.309053 |
| C9 | H26 | 1.089066 |
| C9 | H27 | 1.091425 |
| C9 | C11 | 1.513922 |
| C10 | C12 | 1.503533 |
| C10 | H28 | 1.088791 |
| C10 | H29 | 1.092498 |
| C12 | C14 | 1.389077 |
| C12 | C13 | 1.391813 |
| C13 | H30 | 1.082611 |
| C13 | C16 | 1.385221 |
| C14 | C17 | 1.386093 |
| C14 | H31 | 1.082168 |
| C15 | C19 | 1.396838 |
| C15 | C20 | 1.393136 |
| C16 | H32 | 1.081027 |
| C16 | C21 | 1.384454 |
| C17 | H33 | 1.081418 |
| C17 | C21 | 1.385105 |
| C18 | H34 | 1.079000 |
| C19 | C22 | 1.384673 |
| C20 | H35 | 1.081882 |
| C20 | C23 | 1.382659 |
| C22 | H36 | 1.080803 |
| C22 | C24 | 1.382233 |
| C23 | C24 | 1.385721 |
| C23 | H37 | 1.080999 |
| C25 | H38 | 1.078556 |
Solvation input
| CPCM Dielectric | -0.03419417Eh |
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 | -2653.52603939 | Eh |
| Nuclear Repulsion | 2851.94654609 | Eh |
| Electronic Energy | -5505.47258548 | Eh |
| One Electron Energy | -9319.32942103 | Eh |
| Two Electron Energy | 3813.85683555 | Eh |
| Potential Energy | -5300.78370504 | Eh |
| Kinetic Energy | 2647.25766565 | Eh |
| Virial Ratio | 2.00236787 | |
| Dispersion correction | -0.028170118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.86968 | 6.65383 | 1.78415 |
| y | -19.87497 | 18.34298 | -1.53199 |
| z | -6.88935 | 5.49964 | -1.38971 |
| μ [Debye] | 6.94310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52603939 | Eh |
| Final Single Point Energy | -2653.55420951 | |
| CPCM Dielectric | -0.03419417 | Eh |
| Nuclear Repulsion | 2851.94654609 | Eh |
| Dispersion correction | -0.028170118 | Eh |
Report data
This HTML file
