GENERAL INFO
| Title: | imibenconazole_cis_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436965 |
| 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 | 1.729073 |
| Cl2 | C21 | 1.732586 |
| Cl3 | C24 | 1.730662 |
| S4 | C11 | 1.750382 |
| S4 | C10 | 1.820004 |
| N5 | C9 | 1.437771 |
| N5 | N7 | 1.335233 |
| N5 | C18 | 1.337369 |
| N6 | C11 | 1.261349 |
| N6 | C15 | 1.391206 |
| N7 | C25 | 1.307085 |
| N8 | C25 | 1.349883 |
| N8 | C18 | 1.308501 |
| C9 | C11 | 1.517602 |
| C9 | H26 | 1.091276 |
| C9 | H27 | 1.090321 |
| C10 | C12 | 1.497596 |
| C10 | H28 | 1.089478 |
| C10 | H29 | 1.090621 |
| C12 | C14 | 1.393107 |
| C12 | C13 | 1.390080 |
| C13 | C16 | 1.387677 |
| C13 | H30 | 1.083174 |
| C14 | H31 | 1.082701 |
| C14 | C17 | 1.384426 |
| C15 | C19 | 1.395921 |
| C15 | C20 | 1.392824 |
| C16 | H32 | 1.081529 |
| C16 | C21 | 1.384153 |
| C17 | C21 | 1.387534 |
| C17 | H33 | 1.081634 |
| C18 | H34 | 1.079336 |
| C19 | C22 | 1.384096 |
| C20 | H35 | 1.082000 |
| C20 | C23 | 1.382641 |
| C22 | C24 | 1.383092 |
| C22 | H36 | 1.081316 |
| C23 | H37 | 1.081195 |
| C23 | C24 | 1.385636 |
| C25 | H38 | 1.078603 |
Solvation input
| CPCM Dielectric | -0.02625323Eh |
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 | -2653.54033867 | Eh |
| Nuclear Repulsion | 2692.51756475 | Eh |
| Electronic Energy | -5346.05790342 | Eh |
| One Electron Energy | -9000.55661725 | Eh |
| Two Electron Energy | 3654.49871383 | Eh |
| Potential Energy | -5300.75201738 | Eh |
| Kinetic Energy | 2647.21167870 | Eh |
| Virial Ratio | 2.00239069 | |
| Dispersion correction | -0.023906891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.17950 | -5.84259 | 1.33691 |
| y | -8.87687 | 7.94388 | -0.93299 |
| z | -0.65642 | 1.47590 | 0.81948 |
| μ [Debye] | 4.63788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54033867 | Eh |
| Final Single Point Energy | -2653.56424557 | |
| CPCM Dielectric | -0.02625323 | Eh |
| Nuclear Repulsion | 2692.51756475 | Eh |
| Dispersion correction | -0.023906891 | Eh |
Report data
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