GENERAL INFO
| Title: | triticonazole_E_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432702 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.398682 |
| O1 | H28 | 0.961983 |
| N2 | N3 | 1.334805 |
| N2 | C14 | 1.334672 |
| N2 | C10 | 1.443912 |
| N3 | C15 | 1.309443 |
| N4 | C15 | 1.347289 |
| N4 | C14 | 1.312600 |
| C5 | C11 | 1.531007 |
| C5 | C12 | 1.522389 |
| C5 | C6 | 1.561507 |
| C5 | C7 | 1.537949 |
| C6 | C10 | 1.536124 |
| C6 | C8 | 1.514607 |
| C7 | H17 | 1.092190 |
| C7 | C9 | 1.541921 |
| C7 | H16 | 1.091045 |
| C8 | C9 | 1.508278 |
| C8 | C13 | 1.329816 |
| C9 | H18 | 1.090359 |
| C9 | H19 | 1.092991 |
| C10 | H21 | 1.090332 |
| C10 | H20 | 1.087902 |
| C11 | H23 | 1.091453 |
| C11 | H22 | 1.092750 |
| C11 | H24 | 1.092341 |
| C12 | H27 | 1.092356 |
| C12 | H26 | 1.092326 |
| C12 | H25 | 1.091195 |
| C13 | H42 | 1.088546 |
| C13 | C31 | 1.480324 |
| C14 | H29 | 1.077874 |
| C15 | H30 | 1.079269 |
| C31 | C34 | 1.393628 |
| C31 | C33 | 1.392035 |
| C32 | C36 | 1.385362 |
| C32 | Cl41 | 1.734247 |
| C32 | C35 | 1.385399 |
| C33 | C36 | 1.386108 |
| C33 | H37 | 1.081699 |
| C34 | H38 | 1.084161 |
| C34 | C35 | 1.386968 |
| C35 | H39 | 1.081626 |
| C36 | H40 | 1.081632 |
Solvation input
| CPCM Dielectric | -0.02457845Eh |
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 | -1359.61782119 | Eh |
| Nuclear Repulsion | 2011.99412666 | Eh |
| Electronic Energy | -3371.61194784 | Eh |
| One Electron Energy | -5855.33574825 | Eh |
| Two Electron Energy | 2483.72380040 | Eh |
| Potential Energy | -2714.59708626 | Eh |
| Kinetic Energy | 1354.97926507 | Eh |
| Virial Ratio | 2.00342334 | |
| Dispersion correction | -0.026273492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.39454 | -35.90692 | 2.48762 |
| y | 3.92842 | -2.63373 | 1.29469 |
| z | 1.55711 | -1.30141 | 0.25571 |
| μ [Debye] | 7.15771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61782119 | Eh |
| Final Single Point Energy | -1359.64409468 | |
| CPCM Dielectric | -0.02457845 | Eh |
| Nuclear Repulsion | 2011.99412666 | Eh |
| Dispersion correction | -0.026273492 | Eh |
Report data
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