GENERAL INFO
| Title: | imibenconazole_cis_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208706 |
| 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 | 1.725381 |
| Cl2 | C21 | 1.733410 |
| Cl3 | C24 | 1.728003 |
| S4 | C10 | 1.815505 |
| S4 | C11 | 1.759643 |
| N5 | C9 | 1.433578 |
| N5 | N7 | 1.336197 |
| N5 | C18 | 1.333112 |
| N6 | C15 | 1.385740 |
| N6 | C11 | 1.260256 |
| N7 | C25 | 1.305864 |
| N8 | C25 | 1.348043 |
| N8 | C18 | 1.309861 |
| C9 | C11 | 1.516218 |
| C9 | H27 | 1.090899 |
| C9 | H26 | 1.089266 |
| C10 | C12 | 1.503310 |
| C10 | H28 | 1.093389 |
| C10 | H29 | 1.089115 |
| C12 | C14 | 1.391733 |
| C12 | C13 | 1.389009 |
| C13 | C16 | 1.385846 |
| C13 | H30 | 1.081624 |
| C14 | C17 | 1.384971 |
| C14 | H31 | 1.082729 |
| C15 | C19 | 1.396800 |
| C15 | C20 | 1.393836 |
| C16 | C21 | 1.384714 |
| C16 | H32 | 1.081303 |
| C17 | C21 | 1.384442 |
| C17 | H33 | 1.080726 |
| C18 | H34 | 1.078686 |
| C19 | C22 | 1.384771 |
| C20 | C23 | 1.382608 |
| C20 | H35 | 1.081830 |
| C22 | C24 | 1.381819 |
| C22 | H36 | 1.080667 |
| C23 | C24 | 1.385092 |
| C23 | H37 | 1.080954 |
| C25 | H38 | 1.078684 |
Solvation input
| CPCM Dielectric | -0.03520662Eh |
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 | -2653.52645274 | Eh |
| Nuclear Repulsion | 2858.11000284 | Eh |
| Electronic Energy | -5511.63645558 | Eh |
| One Electron Energy | -9332.11353145 | Eh |
| Two Electron Energy | 3820.47707586 | Eh |
| Potential Energy | -5300.77681226 | Eh |
| Kinetic Energy | 2647.25035951 | Eh |
| Virial Ratio | 2.00237080 | |
| Dispersion correction | -0.028200669 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.89928 | 3.80652 | 1.90724 |
| y | -17.90167 | 16.60054 | -1.30113 |
| z | 13.08908 | -10.46256 | 2.62652 |
| μ [Debye] | 8.88871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52645274 | Eh |
| Final Single Point Energy | -2653.55465341 | |
| CPCM Dielectric | -0.03520662 | Eh |
| Nuclear Repulsion | 2858.11000284 | Eh |
| Dispersion correction | -0.028200669 | Eh |
Report data
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