GENERAL INFO
| Title: | imibenconazole_cis_CONF113_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436938 |
| 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 | 1.728473 |
| Cl2 | C21 | 1.731799 |
| Cl3 | C24 | 1.730972 |
| S4 | C11 | 1.747555 |
| S4 | C10 | 1.819496 |
| N5 | C9 | 1.438207 |
| N5 | N7 | 1.335517 |
| N5 | C18 | 1.335080 |
| N6 | C11 | 1.265096 |
| N6 | C15 | 1.390344 |
| N7 | C25 | 1.306189 |
| N8 | C25 | 1.348392 |
| N8 | C18 | 1.308781 |
| C9 | C11 | 1.515484 |
| C9 | H26 | 1.091135 |
| C9 | H27 | 1.090112 |
| C10 | C12 | 1.497993 |
| C10 | H28 | 1.089169 |
| C10 | H29 | 1.088473 |
| C12 | C13 | 1.391617 |
| C12 | C14 | 1.390782 |
| C13 | C16 | 1.385444 |
| C13 | H30 | 1.082774 |
| C14 | C17 | 1.386328 |
| C14 | H31 | 1.082634 |
| C15 | C20 | 1.393330 |
| C15 | C19 | 1.395538 |
| C16 | H32 | 1.081043 |
| C16 | C21 | 1.386278 |
| C17 | C21 | 1.385444 |
| C17 | H33 | 1.081068 |
| C18 | H34 | 1.078726 |
| C19 | C22 | 1.384479 |
| C20 | C23 | 1.382266 |
| C20 | H35 | 1.081619 |
| C22 | H36 | 1.080943 |
| C22 | C24 | 1.382762 |
| C23 | C24 | 1.385426 |
| C23 | H37 | 1.080655 |
| C25 | H38 | 1.078159 |
Solvation input
| CPCM Dielectric | -0.03087780Eh |
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 | -2653.53101874 | Eh |
| Nuclear Repulsion | 2630.49903840 | Eh |
| Electronic Energy | -5284.03005715 | Eh |
| One Electron Energy | -8876.57900251 | Eh |
| Two Electron Energy | 3592.54894537 | Eh |
| Potential Energy | -5300.76441482 | Eh |
| Kinetic Energy | 2647.23339608 | Eh |
| Virial Ratio | 2.00237895 | |
| Dispersion correction | -0.022725224 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.32818 | -2.12674 | 1.20144 |
| y | -9.61989 | 8.92882 | -0.69107 |
| z | -4.57942 | 4.34129 | -0.23813 |
| μ [Debye] | 3.57458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53101874 | Eh |
| Final Single Point Energy | -2653.55374397 | |
| CPCM Dielectric | -0.0308778 | Eh |
| Nuclear Repulsion | 2630.4990384 | Eh |
| Dispersion correction | -0.022725224 | Eh |
Report data
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