GENERAL INFO
| Title: | cyproconazole_RS_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210276 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H18ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.733639 |
| O2 | C10 | 1.409654 |
| O2 | H32 | 0.970518 |
| N3 | C12 | 1.447251 |
| N3 | N4 | 1.335033 |
| N3 | C18 | 1.331602 |
| N4 | C20 | 1.309954 |
| N5 | C20 | 1.343991 |
| N5 | C18 | 1.313416 |
| C6 | C9 | 1.512015 |
| C6 | C8 | 1.499884 |
| C6 | C7 | 1.495165 |
| C6 | H21 | 1.087159 |
| C7 | C8 | 1.496872 |
| C7 | H22 | 1.083229 |
| C7 | H23 | 1.082618 |
| C8 | H25 | 1.084118 |
| C8 | H24 | 1.082681 |
| C9 | C10 | 1.551753 |
| C9 | C11 | 1.528257 |
| C9 | H26 | 1.097508 |
| C10 | C12 | 1.541675 |
| C10 | C13 | 1.524908 |
| C11 | H27 | 1.092147 |
| C11 | H29 | 1.090954 |
| C11 | H28 | 1.089116 |
| C12 | H30 | 1.090472 |
| C12 | H31 | 1.088769 |
| C13 | C14 | 1.392805 |
| C13 | C15 | 1.391097 |
| C14 | C16 | 1.385017 |
| C14 | H33 | 1.081792 |
| C15 | C17 | 1.387541 |
| C15 | H34 | 1.081392 |
| C16 | C19 | 1.385142 |
| C16 | H35 | 1.081610 |
| C17 | C19 | 1.383722 |
| C17 | H36 | 1.081810 |
| C18 | H37 | 1.078599 |
| C20 | H38 | 1.078666 |
Solvation input
| CPCM Dielectric | -0.02563734Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1282.18389598 | Eh |
| Nuclear Repulsion | 1736.90699774 | Eh |
| Electronic Energy | -3019.09089372 | Eh |
| One Electron Energy | -5202.11451067 | Eh |
| Two Electron Energy | 2183.02361695 | Eh |
| Potential Energy | -2560.08363860 | Eh |
| Kinetic Energy | 1277.89974262 | Eh |
| Virial Ratio | 2.00335250 | |
| Dispersion correction | -0.021820909 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.82139 | -28.09993 | 1.72146 |
| y | -3.02920 | 2.85436 | -0.17484 |
| z | -0.76735 | 1.70086 | 0.93351 |
| μ [Debye] | 4.99735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18389598 | Eh |
| Final Single Point Energy | -1282.20571689 | |
| CPCM Dielectric | -0.02563734 | Eh |
| Nuclear Repulsion | 1736.90699774 | Eh |
| Dispersion correction | -0.021820909 | Eh |
Report data
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