GENERAL INFO
| Title: | difenoconazole_RR_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210125 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732003 |
| Cl2 | C27 | 1.732102 |
| O3 | C10 | 1.423978 |
| O3 | C9 | 1.390079 |
| O4 | C12 | 1.416276 |
| O4 | C9 | 1.396489 |
| O5 | C22 | 1.367442 |
| O5 | C19 | 1.360261 |
| N6 | C11 | 1.437735 |
| N6 | C20 | 1.334904 |
| N6 | N7 | 1.333759 |
| N7 | C21 | 1.306740 |
| N8 | C21 | 1.347677 |
| N8 | C20 | 1.310394 |
| C9 | C11 | 1.529376 |
| C9 | C13 | 1.528557 |
| C10 | C12 | 1.536225 |
| C10 | C14 | 1.512374 |
| C10 | H28 | 1.092811 |
| C11 | H30 | 1.089978 |
| C11 | H29 | 1.087777 |
| C12 | H32 | 1.095951 |
| C12 | H31 | 1.089521 |
| C13 | C15 | 1.394185 |
| C13 | C16 | 1.391999 |
| C14 | H34 | 1.091507 |
| C14 | H35 | 1.091153 |
| C14 | H33 | 1.090035 |
| C15 | C17 | 1.384909 |
| C16 | C18 | 1.384336 |
| C16 | H36 | 1.081406 |
| C17 | C19 | 1.386399 |
| C17 | H37 | 1.082092 |
| C18 | C19 | 1.387129 |
| C18 | H38 | 1.082014 |
| C20 | H39 | 1.077926 |
| C21 | H40 | 1.079025 |
| C22 | C24 | 1.388539 |
| C22 | C23 | 1.385954 |
| C23 | C25 | 1.385932 |
| C23 | H41 | 1.082153 |
| C24 | C26 | 1.385516 |
| C24 | H42 | 1.082324 |
| C25 | C27 | 1.385236 |
| C25 | H43 | 1.081123 |
| C26 | C27 | 1.386141 |
| C26 | H44 | 1.081264 |
Solvation input
| CPCM Dielectric | -0.03096526Eh |
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 | -2044.69811544 | Eh |
| Nuclear Repulsion | 2708.92747346 | Eh |
| Electronic Energy | -4753.62558890 | Eh |
| One Electron Energy | -8188.17846846 | Eh |
| Two Electron Energy | 3434.55287956 | Eh |
| Potential Energy | -4083.42430433 | Eh |
| Kinetic Energy | 2038.72618889 | Eh |
| Virial Ratio | 2.00292924 | |
| Dispersion correction | -0.024597307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.20058 | -19.86617 | -1.66559 |
| y | 0.52274 | -1.12288 | -0.60014 |
| z | -6.93670 | 5.65485 | -1.28185 |
| μ [Debye] | 5.55573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69811544 | Eh |
| Final Single Point Energy | -2044.72271274 | |
| CPCM Dielectric | -0.03096526 | Eh |
| Nuclear Repulsion | 2708.92747346 | Eh |
| Dispersion correction | -0.024597307 | Eh |
Report data
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