GENERAL INFO
| Title: | triticonazole_Z_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466051 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H21ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.733139 |
| O2 | H35 | 0.964558 |
| O2 | C7 | 1.400267 |
| N3 | C11 | 1.452596 |
| N3 | C16 | 1.313695 |
| N3 | N4 | 1.342881 |
| N4 | C19 | 1.294073 |
| N5 | H43 | 1.013876 |
| N5 | C16 | 1.326354 |
| N5 | C19 | 1.355418 |
| C6 | C12 | 1.531193 |
| C6 | C13 | 1.522840 |
| C6 | C8 | 1.535531 |
| C6 | C7 | 1.558730 |
| C7 | C11 | 1.539048 |
| C7 | C9 | 1.516380 |
| C8 | H24 | 1.092734 |
| C8 | H23 | 1.090734 |
| C8 | C10 | 1.535779 |
| C9 | C10 | 1.506122 |
| C9 | C14 | 1.328602 |
| C10 | H26 | 1.092193 |
| C10 | H25 | 1.092055 |
| C11 | H27 | 1.087196 |
| C11 | H28 | 1.089475 |
| C12 | H31 | 1.091725 |
| C12 | H30 | 1.091170 |
| C12 | H29 | 1.092932 |
| C13 | H34 | 1.091321 |
| C13 | H33 | 1.091665 |
| C13 | H32 | 1.092348 |
| C14 | H36 | 1.087503 |
| C14 | C15 | 1.480159 |
| C15 | C18 | 1.393199 |
| C15 | C17 | 1.392531 |
| C16 | H37 | 1.076976 |
| C17 | C20 | 1.387454 |
| C17 | H38 | 1.082976 |
| C18 | H39 | 1.082784 |
| C18 | C21 | 1.386329 |
| C19 | H40 | 1.077020 |
| C20 | C22 | 1.385598 |
| C20 | H41 | 1.081854 |
| C21 | C22 | 1.385828 |
| C21 | H42 | 1.081859 |
Solvation input
| CPCM Dielectric | -0.10391236Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1360.07730591 | Eh |
| Nuclear Repulsion | 1971.91251063 | Eh |
| Electronic Energy | -3331.98981655 | Eh |
| One Electron Energy | -5754.15697040 | Eh |
| Two Electron Energy | 2422.16715385 | Eh |
| Potential Energy | -2715.37225280 | Eh |
| Kinetic Energy | 1355.29494689 | Eh |
| Virial Ratio | 2.00352865 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.07693 | -31.25955 | 4.81738 |
| y | -10.38891 | 15.08106 | 4.69215 |
| z | 0.61484 | 0.53194 | 1.14678 |
| μ [Debye] | 17.33992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.07730591 | Eh |
| Dispersion correction | -0.0248584 | Eh |
| Final Single Point Energy | -1360.10216432 | Eh |
| CPCM Dielectric | -0.10391236 | Eh |
| Nuclear Repulsion | 1971.91251063 | Eh |
Report data
This HTML file
