GENERAL INFO
| Title: | imibenconazole_cis_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208749 |
| 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 | 1.727711 |
| Cl2 | C21 | 1.733426 |
| Cl3 | C24 | 1.731139 |
| S4 | C10 | 1.816454 |
| S4 | C11 | 1.750988 |
| N5 | C9 | 1.438380 |
| N5 | N7 | 1.335157 |
| N5 | C18 | 1.334895 |
| N6 | C15 | 1.386857 |
| N6 | C11 | 1.260499 |
| N7 | C25 | 1.306269 |
| N8 | C25 | 1.347994 |
| N8 | C18 | 1.308846 |
| C9 | C11 | 1.515438 |
| C9 | H27 | 1.090554 |
| C9 | H26 | 1.090052 |
| C10 | C12 | 1.499013 |
| C10 | H29 | 1.091358 |
| C10 | H28 | 1.088648 |
| C12 | C13 | 1.392342 |
| C12 | C14 | 1.390222 |
| C13 | C16 | 1.385227 |
| C13 | H30 | 1.083219 |
| C14 | C17 | 1.387531 |
| C14 | H31 | 1.081335 |
| C15 | C19 | 1.395306 |
| C15 | C20 | 1.394678 |
| C16 | C21 | 1.386856 |
| C16 | H32 | 1.081309 |
| C17 | C21 | 1.384573 |
| C17 | H33 | 1.081316 |
| C18 | H34 | 1.078919 |
| C19 | C22 | 1.384821 |
| C20 | C23 | 1.381992 |
| C20 | H35 | 1.082061 |
| C22 | C24 | 1.383034 |
| C22 | H36 | 1.081054 |
| C23 | C24 | 1.385849 |
| C23 | H37 | 1.080939 |
| C25 | H38 | 1.078217 |
Solvation input
| CPCM Dielectric | -0.02937889Eh |
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 | -2653.52784510 | Eh |
| Nuclear Repulsion | 2774.89639666 | Eh |
| Electronic Energy | -5428.42424176 | Eh |
| One Electron Energy | -9165.51772872 | Eh |
| Two Electron Energy | 3737.09348697 | Eh |
| Potential Energy | -5300.77082634 | Eh |
| Kinetic Energy | 2647.24298124 | Eh |
| Virial Ratio | 2.00237412 | |
| Dispersion correction | -0.025466375 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.20570 | -8.59277 | 1.61293 |
| y | -10.47751 | 8.68669 | -1.79082 |
| z | 3.40600 | -3.81043 | -0.40443 |
| μ [Debye] | 6.21164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5278451 | Eh |
| Final Single Point Energy | -2653.55331147 | |
| CPCM Dielectric | -0.02937889 | Eh |
| Nuclear Repulsion | 2774.89639666 | Eh |
| Dispersion correction | -0.025466375 | Eh |
Report data
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