GENERAL INFO
| Title: | difenoconazole_RR_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438499 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733937 |
| Cl2 | C27 | 1.732656 |
| O3 | C9 | 1.401600 |
| O3 | C10 | 1.431210 |
| O4 | C12 | 1.413491 |
| O4 | C9 | 1.392008 |
| O5 | C22 | 1.366731 |
| O5 | C19 | 1.362515 |
| N6 | C11 | 1.439713 |
| N6 | C20 | 1.336517 |
| N6 | N7 | 1.335050 |
| N7 | C21 | 1.307274 |
| N8 | C20 | 1.310708 |
| N8 | C21 | 1.348598 |
| C9 | C13 | 1.527347 |
| C9 | C11 | 1.533574 |
| C10 | C14 | 1.510335 |
| C10 | C12 | 1.527983 |
| C10 | H28 | 1.094410 |
| C11 | H30 | 1.090359 |
| C11 | H29 | 1.087724 |
| C12 | H31 | 1.089170 |
| C12 | H32 | 1.097271 |
| C13 | C16 | 1.391602 |
| C13 | C15 | 1.393200 |
| C14 | H35 | 1.090330 |
| C14 | H34 | 1.091086 |
| C14 | H33 | 1.091402 |
| C15 | C17 | 1.385289 |
| C16 | H36 | 1.080476 |
| C16 | C18 | 1.383095 |
| C17 | H37 | 1.082197 |
| C17 | C19 | 1.387088 |
| C18 | C19 | 1.384342 |
| C18 | H38 | 1.082094 |
| C20 | H39 | 1.078504 |
| C21 | H40 | 1.079039 |
| C22 | C24 | 1.386967 |
| C22 | C23 | 1.389264 |
| C23 | H41 | 1.082662 |
| C23 | C25 | 1.385673 |
| C24 | C26 | 1.385616 |
| C24 | H42 | 1.082407 |
| C25 | H43 | 1.081525 |
| C25 | C27 | 1.386080 |
| C26 | H44 | 1.081437 |
| C26 | C27 | 1.385692 |
Solvation input
| CPCM Dielectric | -0.02752620Eh |
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 | -2044.69727662 | Eh |
| Nuclear Repulsion | 2786.10573140 | Eh |
| Electronic Energy | -4830.80300803 | Eh |
| One Electron Energy | -8343.27980210 | Eh |
| Two Electron Energy | 3512.47679408 | Eh |
| Potential Energy | -4083.40024426 | Eh |
| Kinetic Energy | 2038.70296764 | Eh |
| Virial Ratio | 2.00294026 | |
| Dispersion correction | -0.025969144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.68893 | -27.74483 | 1.94411 |
| y | -7.08741 | 5.38385 | -1.70356 |
| z | 14.31892 | -13.98626 | 0.33265 |
| μ [Debye] | 6.62447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69727662 | Eh |
| Final Single Point Energy | -2044.72324577 | |
| CPCM Dielectric | -0.0275262 | Eh |
| Nuclear Repulsion | 2786.1057314 | Eh |
| Dispersion correction | -0.025969144 | Eh |
Report data
This HTML file
