GENERAL INFO
| Title: | imibenconazole_cis_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436969 |
| 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 | 1.730436 |
| Cl2 | C21 | 1.733032 |
| Cl3 | C24 | 1.730997 |
| S4 | C11 | 1.755523 |
| S4 | C10 | 1.818850 |
| N5 | C9 | 1.433769 |
| N5 | C18 | 1.335812 |
| N5 | N7 | 1.333606 |
| N6 | C11 | 1.259185 |
| N6 | C15 | 1.388118 |
| N7 | C25 | 1.307841 |
| N8 | C25 | 1.348294 |
| N8 | C18 | 1.308729 |
| C9 | C11 | 1.514668 |
| C9 | H26 | 1.091069 |
| C9 | H27 | 1.090583 |
| C10 | C12 | 1.497593 |
| C10 | H28 | 1.089760 |
| C10 | H29 | 1.091582 |
| C12 | C14 | 1.393127 |
| C12 | C13 | 1.389493 |
| C13 | C16 | 1.388226 |
| C13 | H30 | 1.083123 |
| C14 | H31 | 1.083536 |
| C14 | C17 | 1.384208 |
| C15 | C19 | 1.396118 |
| C15 | C20 | 1.394399 |
| C16 | H32 | 1.081548 |
| C16 | C21 | 1.383579 |
| C17 | C21 | 1.388031 |
| C17 | H33 | 1.081466 |
| C18 | H34 | 1.078760 |
| C19 | C22 | 1.385483 |
| C20 | H35 | 1.081698 |
| C20 | C23 | 1.381871 |
| C22 | C24 | 1.382622 |
| C22 | H36 | 1.081292 |
| C23 | H37 | 1.081051 |
| C23 | C24 | 1.385796 |
| C25 | H38 | 1.078770 |
Solvation input
| CPCM Dielectric | -0.02613695Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54129311 | Eh |
| Nuclear Repulsion | 2677.00399316 | Eh |
| Electronic Energy | -5330.54528627 | Eh |
| One Electron Energy | -8969.69372258 | Eh |
| Two Electron Energy | 3639.14843632 | Eh |
| Potential Energy | -5300.75556638 | Eh |
| Kinetic Energy | 2647.21427327 | Eh |
| Virial Ratio | 2.00239007 | |
| Dispersion correction | -0.023441329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.56764 | -5.83970 | 0.72794 |
| y | -7.84492 | 7.23072 | -0.61419 |
| z | 0.52392 | 0.95103 | 1.47495 |
| μ [Debye] | 4.46273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54129311 | Eh |
| Final Single Point Energy | -2653.56473444 | |
| CPCM Dielectric | -0.02613695 | Eh |
| Nuclear Repulsion | 2677.00399316 | Eh |
| Dispersion correction | -0.023441329 | Eh |
Report data
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