GENERAL INFO
| Title: | propiconazole_RR_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207257 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.728603 |
| Cl2 | C21 | 1.728302 |
| O3 | C9 | 1.430774 |
| O3 | C8 | 1.392478 |
| O4 | C10 | 1.415579 |
| O4 | C8 | 1.397480 |
| N5 | C12 | 1.436999 |
| N5 | C20 | 1.335514 |
| N5 | N6 | 1.334779 |
| N6 | C22 | 1.307810 |
| N7 | C22 | 1.347777 |
| N7 | C20 | 1.309864 |
| C8 | C13 | 1.532497 |
| C8 | C12 | 1.532467 |
| C9 | C10 | 1.531667 |
| C9 | C11 | 1.516042 |
| C9 | H23 | 1.094158 |
| C10 | H24 | 1.096791 |
| C10 | H25 | 1.089190 |
| C11 | C14 | 1.525752 |
| C11 | H27 | 1.095894 |
| C11 | H26 | 1.094172 |
| C12 | H28 | 1.090410 |
| C12 | H29 | 1.089292 |
| C13 | C16 | 1.393812 |
| C13 | C15 | 1.393703 |
| C14 | C17 | 1.522075 |
| C14 | H31 | 1.092873 |
| C14 | H30 | 1.092309 |
| C15 | C18 | 1.388873 |
| C16 | C19 | 1.383096 |
| C16 | H32 | 1.081343 |
| C17 | H35 | 1.092112 |
| C17 | H34 | 1.091293 |
| C17 | H33 | 1.090983 |
| C18 | C21 | 1.381960 |
| C18 | H36 | 1.081092 |
| C19 | C21 | 1.383376 |
| C19 | H37 | 1.080986 |
| C20 | H38 | 1.078523 |
| C22 | H39 | 1.079023 |
Solvation input
| CPCM Dielectric | -0.02457215Eh |
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 | -1817.04076606 | Eh |
| Nuclear Repulsion | 2237.30157572 | Eh |
| Electronic Energy | -4054.34234179 | Eh |
| One Electron Energy | -6940.68107363 | Eh |
| Two Electron Energy | 2886.33873185 | Eh |
| Potential Energy | -3628.95413729 | Eh |
| Kinetic Energy | 1811.91337123 | Eh |
| Virial Ratio | 2.00282982 | |
| Dispersion correction | -0.023667120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.43919 | 28.45708 | -1.98211 |
| y | 15.64160 | -15.23121 | 0.41040 |
| z | -1.89036 | 0.02292 | -1.86743 |
| μ [Debye] | 7.00011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04076606 | Eh |
| Final Single Point Energy | -1817.06443318 | |
| CPCM Dielectric | -0.02457215 | Eh |
| Nuclear Repulsion | 2237.30157572 | Eh |
| Dispersion correction | -0.023667120 | Eh |
Report data
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