GENERAL INFO
| Title: | triticonazole_Z_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205566 |
| 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 | 1.731931 |
| O2 | C7 | 1.401620 |
| O2 | H35 | 0.963770 |
| N3 | C11 | 1.441118 |
| N3 | C16 | 1.334611 |
| N3 | N4 | 1.334397 |
| N4 | C19 | 1.308306 |
| N5 | C19 | 1.346947 |
| N5 | C16 | 1.312525 |
| C6 | C7 | 1.556118 |
| C6 | C8 | 1.535106 |
| C6 | C12 | 1.530910 |
| C6 | C13 | 1.523275 |
| C7 | C11 | 1.542028 |
| C7 | C9 | 1.516679 |
| C8 | C10 | 1.539326 |
| C8 | H24 | 1.092248 |
| C8 | H23 | 1.090636 |
| C9 | C10 | 1.502348 |
| C9 | C14 | 1.335603 |
| C10 | H26 | 1.093110 |
| C10 | H25 | 1.092641 |
| C11 | H28 | 1.090288 |
| C11 | H27 | 1.087354 |
| C12 | H31 | 1.092740 |
| C12 | H30 | 1.091787 |
| C12 | H29 | 1.091263 |
| C13 | H32 | 1.092015 |
| C13 | H33 | 1.091539 |
| C13 | H34 | 1.090943 |
| C14 | C15 | 1.460810 |
| C14 | H36 | 1.086308 |
| C15 | C17 | 1.400131 |
| C15 | C18 | 1.398763 |
| C16 | H37 | 1.077883 |
| C17 | C20 | 1.383254 |
| C17 | H38 | 1.083203 |
| C18 | C21 | 1.385287 |
| C18 | H39 | 1.078937 |
| C19 | H40 | 1.079008 |
| C20 | C22 | 1.385923 |
| C20 | H41 | 1.081699 |
| C21 | C22 | 1.385358 |
| C21 | H42 | 1.081603 |
Solvation input
| CPCM Dielectric | -0.02675797Eh |
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 | -1359.62821878 | Eh |
| Nuclear Repulsion | 1955.18890423 | Eh |
| Electronic Energy | -3314.81712301 | Eh |
| One Electron Energy | -5741.55320467 | Eh |
| Two Electron Energy | 2426.73608165 | Eh |
| Potential Energy | -2714.62130995 | Eh |
| Kinetic Energy | 1354.99309117 | Eh |
| Virial Ratio | 2.00342078 | |
| Dispersion correction | -0.023881802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.11727 | 34.32311 | -1.79416 |
| y | 16.00165 | -13.97698 | 2.02467 |
| z | 0.12742 | 0.05250 | 0.17992 |
| μ [Debye] | 6.89135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62821878 | Eh |
| Final Single Point Energy | -1359.65210058 | |
| CPCM Dielectric | -0.02675797 | Eh |
| Nuclear Repulsion | 1955.18890423 | Eh |
| Dispersion correction | -0.023881802 | Eh |
Report data
This HTML file
