GENERAL INFO
| Title: | cyproconazole_RR_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210303 |
| 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 | 1.733084 |
| O2 | C10 | 1.411674 |
| O2 | H32 | 0.964288 |
| N3 | C12 | 1.445952 |
| N3 | N4 | 1.335722 |
| N3 | C18 | 1.335348 |
| N4 | C20 | 1.307691 |
| N5 | C20 | 1.346159 |
| N5 | C18 | 1.312348 |
| C6 | C9 | 1.512152 |
| C6 | C7 | 1.499138 |
| C6 | C8 | 1.497657 |
| C6 | H21 | 1.085638 |
| C7 | C8 | 1.496783 |
| C7 | H22 | 1.083654 |
| C7 | H23 | 1.082970 |
| C8 | H25 | 1.083985 |
| C8 | H24 | 1.082668 |
| C9 | C10 | 1.557507 |
| C9 | C11 | 1.526195 |
| C9 | H26 | 1.100067 |
| C10 | C12 | 1.538905 |
| C10 | C13 | 1.517759 |
| C11 | H29 | 1.091228 |
| C11 | H28 | 1.090732 |
| C11 | H27 | 1.089564 |
| C12 | H31 | 1.092422 |
| C12 | H30 | 1.085796 |
| C13 | C15 | 1.393481 |
| C13 | C14 | 1.393098 |
| C14 | C16 | 1.386908 |
| C14 | H33 | 1.080292 |
| C15 | C17 | 1.386258 |
| C15 | H34 | 1.081205 |
| C16 | C19 | 1.383965 |
| C16 | H35 | 1.081691 |
| C17 | C19 | 1.384379 |
| C17 | H36 | 1.081508 |
| C18 | H37 | 1.076732 |
| C20 | H38 | 1.079030 |
Solvation input
| CPCM Dielectric | -0.02921152Eh |
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 | -1282.18199774 | Eh |
| Nuclear Repulsion | 1722.90028880 | Eh |
| Electronic Energy | -3005.08228654 | Eh |
| One Electron Energy | -5174.31200548 | Eh |
| Two Electron Energy | 2169.22971894 | Eh |
| Potential Energy | -2560.07907286 | Eh |
| Kinetic Energy | 1277.89707512 | Eh |
| Virial Ratio | 2.00335310 | |
| Dispersion correction | -0.021329169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.45560 | 27.61111 | -2.84448 |
| y | -6.90307 | 5.78339 | -1.11968 |
| z | 1.31106 | -1.51026 | -0.19920 |
| μ [Debye] | 7.78656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18199774 | Eh |
| Final Single Point Energy | -1282.20332691 | |
| CPCM Dielectric | -0.02921152 | Eh |
| Nuclear Repulsion | 1722.9002888 | Eh |
| Dispersion correction | -0.021329169 | Eh |
Report data
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