GENERAL INFO
| Title: | cyproconazole_RR_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210301 |
| 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 | 1.734046 |
| O2 | C10 | 1.408636 |
| O2 | H32 | 0.963598 |
| N3 | C12 | 1.444873 |
| N3 | C18 | 1.334774 |
| N3 | N4 | 1.334133 |
| N4 | C20 | 1.307950 |
| N5 | C20 | 1.346635 |
| N5 | C18 | 1.312513 |
| C6 | C9 | 1.514135 |
| C6 | C8 | 1.498750 |
| C6 | C7 | 1.497073 |
| C6 | H21 | 1.087427 |
| C7 | C8 | 1.497162 |
| C7 | H23 | 1.082778 |
| C7 | H22 | 1.082268 |
| C8 | H25 | 1.084008 |
| C8 | H24 | 1.082686 |
| C9 | C10 | 1.552695 |
| C9 | C11 | 1.527247 |
| C9 | H26 | 1.095343 |
| C10 | C12 | 1.537435 |
| C10 | C13 | 1.524893 |
| C11 | H27 | 1.091313 |
| C11 | H29 | 1.091004 |
| C11 | H28 | 1.090661 |
| C12 | H31 | 1.089667 |
| C12 | H30 | 1.088376 |
| C13 | C15 | 1.393741 |
| C13 | C14 | 1.388521 |
| C14 | C16 | 1.388825 |
| C14 | H33 | 1.081304 |
| C15 | C17 | 1.383646 |
| C15 | H34 | 1.083024 |
| C16 | C19 | 1.382213 |
| C16 | H35 | 1.081713 |
| C17 | C19 | 1.386393 |
| C17 | H36 | 1.081599 |
| C18 | H37 | 1.077739 |
| C20 | H38 | 1.079145 |
Solvation input
| CPCM Dielectric | -0.02723556Eh |
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 | -1282.18199881 | Eh |
| Nuclear Repulsion | 1736.57096554 | Eh |
| Electronic Energy | -3018.75296436 | Eh |
| One Electron Energy | -5201.54465116 | Eh |
| Two Electron Energy | 2182.79168680 | Eh |
| Potential Energy | -2560.08063004 | Eh |
| Kinetic Energy | 1277.89863123 | Eh |
| Virial Ratio | 2.00335188 | |
| Dispersion correction | -0.021950970 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.46690 | 28.24159 | -2.22531 |
| y | -7.38369 | 5.93663 | -1.44707 |
| z | 1.14878 | -1.09990 | 0.04888 |
| μ [Debye] | 6.74817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18199881 | Eh |
| Final Single Point Energy | -1282.20394978 | |
| CPCM Dielectric | -0.02723556 | Eh |
| Nuclear Repulsion | 1736.57096554 | Eh |
| Dispersion correction | -0.021950970 | Eh |
Report data
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