GENERAL INFO
| Title: | triticonazole_Z_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205570 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.732592 |
| O2 | C7 | 1.399251 |
| O2 | H35 | 0.969203 |
| N3 | C11 | 1.441983 |
| N3 | N4 | 1.336824 |
| N3 | C16 | 1.332391 |
| N4 | C19 | 1.311950 |
| N5 | C19 | 1.343726 |
| N5 | C16 | 1.313715 |
| C6 | C7 | 1.551378 |
| C6 | C8 | 1.534650 |
| C6 | C12 | 1.530752 |
| C6 | C13 | 1.523637 |
| C7 | C11 | 1.548459 |
| C7 | C9 | 1.523603 |
| C8 | C10 | 1.536266 |
| C8 | H24 | 1.092703 |
| C8 | H23 | 1.090565 |
| C9 | C10 | 1.504606 |
| C9 | C14 | 1.335953 |
| C10 | H26 | 1.093479 |
| C10 | H25 | 1.092894 |
| C11 | H28 | 1.090124 |
| C11 | H27 | 1.088173 |
| C12 | H29 | 1.091887 |
| C12 | H30 | 1.091554 |
| C12 | H31 | 1.089725 |
| C13 | H33 | 1.091911 |
| C13 | H34 | 1.091528 |
| C13 | H32 | 1.091074 |
| C14 | C15 | 1.461550 |
| C14 | H36 | 1.086170 |
| C15 | C18 | 1.400602 |
| C15 | C17 | 1.399387 |
| C16 | H37 | 1.078363 |
| C17 | C20 | 1.385574 |
| C17 | H38 | 1.078721 |
| C18 | C21 | 1.383183 |
| C18 | H39 | 1.083220 |
| C19 | H40 | 1.078600 |
| C20 | C22 | 1.385345 |
| C20 | H41 | 1.081682 |
| C21 | C22 | 1.385658 |
| C21 | H42 | 1.081580 |
Solvation input
| CPCM Dielectric | -0.02736212Eh |
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 | -1359.62896148 | Eh |
| Nuclear Repulsion | 1953.98168144 | Eh |
| Electronic Energy | -3313.61064292 | Eh |
| One Electron Energy | -5738.94281943 | Eh |
| Two Electron Energy | 2425.33217652 | Eh |
| Potential Energy | -2714.60973296 | Eh |
| Kinetic Energy | 1354.98077148 | Eh |
| Virial Ratio | 2.00343045 | |
| Dispersion correction | -0.023771141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.11543 | 34.54916 | -1.56627 |
| y | 15.03651 | -14.15765 | 0.87886 |
| z | -2.39576 | 0.96936 | -1.42640 |
| μ [Debye] | 5.82966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62896148 | Eh |
| Final Single Point Energy | -1359.65273262 | |
| CPCM Dielectric | -0.02736212 | Eh |
| Nuclear Repulsion | 1953.98168144 | Eh |
| Dispersion correction | -0.023771141 | Eh |
Report data
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