GENERAL INFO
| Title: | imibenconazole_trans_CONF61_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436736 |
| 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 | 1.724191 |
| Cl2 | C21 | 1.734414 |
| Cl3 | C24 | 1.730144 |
| S4 | C11 | 1.750414 |
| S4 | C10 | 1.816429 |
| N5 | C18 | 1.334698 |
| N5 | C9 | 1.435815 |
| N5 | N7 | 1.335181 |
| N6 | C11 | 1.262978 |
| N6 | C15 | 1.386910 |
| N7 | C25 | 1.305621 |
| N8 | C18 | 1.308473 |
| N8 | C25 | 1.347031 |
| C9 | H26 | 1.088460 |
| C9 | H27 | 1.091387 |
| C9 | C11 | 1.512822 |
| C10 | H28 | 1.088665 |
| C10 | H29 | 1.091888 |
| C10 | C12 | 1.500201 |
| C12 | C13 | 1.390788 |
| C12 | C14 | 1.389615 |
| C13 | H30 | 1.082876 |
| C13 | C16 | 1.385391 |
| C14 | H31 | 1.081995 |
| C14 | C17 | 1.386404 |
| C15 | C20 | 1.393622 |
| C15 | C19 | 1.398454 |
| C16 | H32 | 1.081381 |
| C16 | C21 | 1.385721 |
| C17 | H33 | 1.081305 |
| C17 | C21 | 1.383821 |
| C18 | H34 | 1.078747 |
| C19 | C22 | 1.385762 |
| C20 | C23 | 1.383297 |
| C20 | H35 | 1.081708 |
| C22 | C24 | 1.383862 |
| C22 | H36 | 1.081076 |
| C23 | H37 | 1.080879 |
| C23 | C24 | 1.385572 |
| C25 | H38 | 1.078671 |
Solvation input
| CPCM Dielectric | -0.03285734Eh |
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 | -2653.52975240 | Eh |
| Nuclear Repulsion | 2786.39970146 | Eh |
| Electronic Energy | -5439.92945386 | Eh |
| One Electron Energy | -9188.98770376 | Eh |
| Two Electron Energy | 3749.05824990 | Eh |
| Potential Energy | -5300.79529343 | Eh |
| Kinetic Energy | 2647.26554103 | Eh |
| Virial Ratio | 2.00236630 | |
| Dispersion correction | -0.024262674 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.51234 | -0.54146 | 0.97087 |
| y | 20.63184 | -19.63086 | 1.00098 |
| z | -6.36236 | 4.15681 | -2.20555 |
| μ [Debye] | 6.63260 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5297524 | Eh |
| Final Single Point Energy | -2653.55401508 | |
| CPCM Dielectric | -0.03285734 | Eh |
| Nuclear Repulsion | 2786.39970146 | Eh |
| Dispersion correction | -0.024262674 | Eh |
Report data
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