GENERAL INFO
| Title: | cyproconazole_RR_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210302 |
| 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 | 1.732932 |
| O2 | C10 | 1.407770 |
| O2 | H32 | 0.970348 |
| N3 | C12 | 1.446308 |
| N3 | N4 | 1.335049 |
| N3 | C18 | 1.332035 |
| N4 | C20 | 1.310195 |
| N5 | C20 | 1.344120 |
| N5 | C18 | 1.313314 |
| C6 | C9 | 1.514999 |
| C6 | C8 | 1.498495 |
| C6 | C7 | 1.494283 |
| C6 | H21 | 1.086879 |
| C7 | C8 | 1.498138 |
| C7 | H23 | 1.083318 |
| C7 | H22 | 1.081697 |
| C8 | H25 | 1.084295 |
| C8 | H24 | 1.082860 |
| C9 | C10 | 1.553876 |
| C9 | C11 | 1.526167 |
| C9 | H26 | 1.097041 |
| C10 | C12 | 1.541971 |
| C10 | C13 | 1.526687 |
| C11 | H27 | 1.092757 |
| C11 | H29 | 1.090712 |
| C11 | H28 | 1.088972 |
| C12 | H31 | 1.090134 |
| C12 | H30 | 1.088915 |
| C13 | C14 | 1.393895 |
| C13 | C15 | 1.391562 |
| C14 | C16 | 1.385405 |
| C14 | H33 | 1.082193 |
| C15 | C17 | 1.387484 |
| C15 | H34 | 1.081307 |
| C16 | C19 | 1.385165 |
| C16 | H35 | 1.081631 |
| C17 | C19 | 1.384021 |
| C17 | H36 | 1.081754 |
| C18 | H37 | 1.078748 |
| C20 | H38 | 1.078778 |
Solvation input
| CPCM Dielectric | -0.02502274Eh |
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 | -1282.18278192 | Eh |
| Nuclear Repulsion | 1715.87854521 | Eh |
| Electronic Energy | -2998.06132713 | Eh |
| One Electron Energy | -5160.15681606 | Eh |
| Two Electron Energy | 2162.09548893 | Eh |
| Potential Energy | -2560.07768786 | Eh |
| Kinetic Energy | 1277.89490594 | Eh |
| Virial Ratio | 2.00335542 | |
| Dispersion correction | -0.020964249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.57673 | 30.19347 | -1.38326 |
| y | -7.60673 | 7.15433 | -0.45240 |
| z | 2.86478 | -1.64207 | 1.22271 |
| μ [Debye] | 4.83148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18278192 | Eh |
| Final Single Point Energy | -1282.20374617 | |
| CPCM Dielectric | -0.02502274 | Eh |
| Nuclear Repulsion | 1715.87854521 | Eh |
| Dispersion correction | -0.020964249 | Eh |
Report data
This HTML file
