GENERAL INFO
| Title: | triticonazole_E_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432699 |
| 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 | 1.399319 |
| O1 | H28 | 0.961591 |
| N2 | N3 | 1.335239 |
| N2 | C14 | 1.335698 |
| N2 | C10 | 1.443152 |
| N3 | C15 | 1.309176 |
| N4 | C15 | 1.347200 |
| N4 | C14 | 1.311318 |
| C5 | C12 | 1.522378 |
| C5 | C11 | 1.531747 |
| C5 | C6 | 1.561659 |
| C5 | C7 | 1.534288 |
| C6 | C10 | 1.537090 |
| C6 | C8 | 1.516889 |
| C7 | H17 | 1.092487 |
| C7 | C9 | 1.537680 |
| C7 | H16 | 1.091039 |
| C8 | C9 | 1.512199 |
| C8 | C13 | 1.331008 |
| C9 | H19 | 1.092341 |
| C9 | H18 | 1.091057 |
| C10 | H21 | 1.090445 |
| C10 | H20 | 1.087663 |
| C11 | H22 | 1.091342 |
| C11 | H24 | 1.093082 |
| C11 | H23 | 1.092414 |
| C12 | H27 | 1.092211 |
| C12 | H25 | 1.091920 |
| C12 | H26 | 1.090903 |
| C13 | H42 | 1.088834 |
| C13 | C31 | 1.477842 |
| C14 | H29 | 1.077942 |
| C15 | H30 | 1.079268 |
| C31 | C34 | 1.393144 |
| C31 | C33 | 1.393033 |
| C32 | C36 | 1.384947 |
| C32 | Cl41 | 1.734355 |
| C32 | C35 | 1.385533 |
| C33 | C36 | 1.385260 |
| C33 | H37 | 1.082092 |
| C34 | H38 | 1.083516 |
| C34 | C35 | 1.386316 |
| C35 | H39 | 1.081717 |
| C36 | H40 | 1.081620 |
Solvation input
| CPCM Dielectric | -0.02554236Eh |
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 | -1359.61719591 | Eh |
| Nuclear Repulsion | 2017.52797885 | Eh |
| Electronic Energy | -3377.14517477 | Eh |
| One Electron Energy | -5866.55750651 | Eh |
| Two Electron Energy | 2489.41233175 | Eh |
| Potential Energy | -2714.59871141 | Eh |
| Kinetic Energy | 1354.98151550 | Eh |
| Virial Ratio | 2.00342121 | |
| Dispersion correction | -0.026423173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.57977 | -36.87791 | 2.70186 |
| y | 4.53128 | -3.26757 | 1.26372 |
| z | 1.45801 | -1.17747 | 0.28055 |
| μ [Debye] | 7.61511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61719591 | Eh |
| Final Single Point Energy | -1359.64361909 | |
| CPCM Dielectric | -0.02554236 | Eh |
| Nuclear Repulsion | 2017.52797885 | Eh |
| Dispersion correction | -0.026423173 | Eh |
Report data
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