GENERAL INFO
| Title: | difenoconazole_RS_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438284 |
| 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 | 1.733297 |
| Cl2 | C27 | 1.732075 |
| O3 | C10 | 1.423052 |
| O3 | C9 | 1.388773 |
| O4 | C9 | 1.400363 |
| O4 | C12 | 1.420562 |
| O5 | C19 | 1.360093 |
| O5 | C22 | 1.368104 |
| N6 | N7 | 1.334418 |
| N6 | C11 | 1.439605 |
| N6 | C20 | 1.335440 |
| N7 | C21 | 1.307148 |
| N8 | C20 | 1.310932 |
| N8 | C21 | 1.348018 |
| C9 | C13 | 1.526977 |
| C9 | C11 | 1.531353 |
| C10 | H28 | 1.096228 |
| C10 | C14 | 1.507810 |
| C10 | C12 | 1.536844 |
| C11 | H29 | 1.090164 |
| C11 | H30 | 1.087573 |
| C12 | H31 | 1.092365 |
| C12 | H32 | 1.092827 |
| C13 | C16 | 1.391067 |
| C13 | C15 | 1.393203 |
| C14 | H33 | 1.091075 |
| C14 | H34 | 1.090193 |
| C14 | H35 | 1.090339 |
| C15 | C17 | 1.384168 |
| C16 | H36 | 1.080923 |
| C16 | C18 | 1.384215 |
| C17 | C19 | 1.387106 |
| C17 | H37 | 1.082090 |
| C18 | C19 | 1.386760 |
| C18 | H38 | 1.081735 |
| C20 | H39 | 1.078238 |
| C21 | H40 | 1.079004 |
| C22 | C24 | 1.388751 |
| C22 | C23 | 1.385527 |
| C23 | C25 | 1.386380 |
| C23 | H41 | 1.082253 |
| C24 | H42 | 1.082391 |
| C24 | C26 | 1.385096 |
| C25 | H43 | 1.081259 |
| C25 | C27 | 1.385134 |
| C26 | H44 | 1.081370 |
| C26 | C27 | 1.386372 |
Solvation input
| CPCM Dielectric | -0.02900040Eh |
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 | -2044.69856516 | Eh |
| Nuclear Repulsion | 2754.31955610 | Eh |
| Electronic Energy | -4799.01812126 | Eh |
| One Electron Energy | -8279.62799688 | Eh |
| Two Electron Energy | 3480.60987562 | Eh |
| Potential Energy | -4083.41418513 | Eh |
| Kinetic Energy | 2038.71561997 | Eh |
| Virial Ratio | 2.00293466 | |
| Dispersion correction | -0.025004160 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.41573 | -22.53498 | 0.88074 |
| y | 5.19114 | -3.33137 | 1.85977 |
| z | 9.90841 | -8.97133 | 0.93708 |
| μ [Debye] | 5.74725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69856516 | Eh |
| Final Single Point Energy | -2044.72356932 | |
| CPCM Dielectric | -0.0290004 | Eh |
| Nuclear Repulsion | 2754.3195561 | Eh |
| Dispersion correction | -0.025004160 | Eh |
Report data
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