GENERAL INFO
| Title: | triticonazole_E_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205633 |
| 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 |
|---|---|---|
| O1 | C6 | 1.398709 |
| O1 | H28 | 0.961934 |
| N2 | C10 | 1.442688 |
| N2 | C14 | 1.334800 |
| N2 | N3 | 1.334702 |
| N3 | C15 | 1.309091 |
| N4 | C15 | 1.347554 |
| N4 | C14 | 1.312590 |
| C5 | C6 | 1.561295 |
| C5 | C7 | 1.539131 |
| C5 | C11 | 1.531228 |
| C5 | C12 | 1.522572 |
| C6 | C10 | 1.537617 |
| C6 | C8 | 1.513891 |
| C7 | C9 | 1.543232 |
| C7 | H17 | 1.092119 |
| C7 | H16 | 1.091051 |
| C8 | C9 | 1.507287 |
| C8 | C13 | 1.329556 |
| C9 | H19 | 1.093129 |
| C9 | H18 | 1.090269 |
| C10 | H21 | 1.090347 |
| C10 | H20 | 1.087583 |
| C11 | H22 | 1.092632 |
| C11 | H24 | 1.092412 |
| C11 | H23 | 1.091376 |
| C12 | H27 | 1.092146 |
| C12 | H25 | 1.092015 |
| C12 | H26 | 1.090965 |
| C13 | C31 | 1.480663 |
| C13 | H42 | 1.088456 |
| C14 | H29 | 1.078074 |
| C15 | H30 | 1.079257 |
| C31 | C33 | 1.393966 |
| C31 | C34 | 1.392194 |
| C32 | Cl41 | 1.733813 |
| C32 | C35 | 1.385857 |
| C32 | C36 | 1.385337 |
| C33 | C36 | 1.386974 |
| C33 | H37 | 1.084323 |
| C34 | C35 | 1.386165 |
| C34 | H38 | 1.081789 |
| C35 | H39 | 1.081755 |
| C36 | H40 | 1.081758 |
Solvation input
| CPCM Dielectric | -0.02421586Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.61778459 | Eh |
| Nuclear Repulsion | 2009.55657807 | Eh |
| Electronic Energy | -3369.17436266 | Eh |
| One Electron Energy | -5850.39435583 | Eh |
| Two Electron Energy | 2481.21999317 | Eh |
| Potential Energy | -2714.59665767 | Eh |
| Kinetic Energy | 1354.97887307 | Eh |
| Virial Ratio | 2.00342360 | |
| Dispersion correction | -0.026227916 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.90697 | -35.51521 | 2.39176 |
| y | 3.71678 | -2.39680 | 1.31999 |
| z | 0.76522 | -0.67423 | 0.09098 |
| μ [Debye] | 6.94761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61778459 | Eh |
| Final Single Point Energy | -1359.64401251 | |
| CPCM Dielectric | -0.02421586 | Eh |
| Nuclear Repulsion | 2009.55657807 | Eh |
| Dispersion correction | -0.026227916 | Eh |
Report data
This HTML file
