GENERAL INFO
| Title: | propiconazole_RS_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206752 |
| 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 | 1.732289 |
| Cl2 | C21 | 1.728578 |
| O3 | C9 | 1.430040 |
| O3 | C8 | 1.401831 |
| O4 | C10 | 1.416399 |
| O4 | C8 | 1.391704 |
| N5 | C12 | 1.439421 |
| N5 | C20 | 1.336151 |
| N5 | N6 | 1.335038 |
| N6 | C22 | 1.307298 |
| N7 | C22 | 1.348063 |
| N7 | C20 | 1.310499 |
| C8 | C12 | 1.535967 |
| C8 | C13 | 1.528255 |
| C9 | C10 | 1.523776 |
| C9 | C11 | 1.518767 |
| C9 | H23 | 1.093816 |
| C10 | H25 | 1.095674 |
| C10 | H24 | 1.089748 |
| C11 | C14 | 1.522802 |
| C11 | H26 | 1.095803 |
| C11 | H27 | 1.094800 |
| C12 | H29 | 1.090283 |
| C12 | H28 | 1.087232 |
| C13 | C15 | 1.393685 |
| C13 | C16 | 1.390976 |
| C14 | C17 | 1.521053 |
| C14 | H30 | 1.094362 |
| C14 | H31 | 1.092715 |
| C15 | C18 | 1.386009 |
| C16 | C19 | 1.384813 |
| C16 | H32 | 1.080321 |
| C17 | H33 | 1.091957 |
| C17 | H35 | 1.091901 |
| C17 | H34 | 1.090915 |
| C18 | C21 | 1.383681 |
| C18 | H36 | 1.081221 |
| C19 | C21 | 1.382454 |
| C19 | H37 | 1.081056 |
| C20 | H38 | 1.078462 |
| C22 | H39 | 1.079042 |
Solvation input
| CPCM Dielectric | -0.02366896Eh |
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 | -1817.04397549 | Eh |
| Nuclear Repulsion | 2192.57825206 | Eh |
| Electronic Energy | -4009.62222754 | Eh |
| One Electron Energy | -6850.85029280 | Eh |
| Two Electron Energy | 2841.22806525 | Eh |
| Potential Energy | -3628.95734019 | Eh |
| Kinetic Energy | 1811.91336471 | Eh |
| Virial Ratio | 2.00283160 | |
| Dispersion correction | -0.022675330 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.74809 | 38.73085 | -1.01724 |
| y | -21.86462 | 20.08442 | -1.78020 |
| z | 11.04676 | -9.37241 | 1.67435 |
| μ [Debye] | 6.72850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04397549 | Eh |
| Final Single Point Energy | -1817.06665082 | |
| CPCM Dielectric | -0.02366896 | Eh |
| Nuclear Repulsion | 2192.57825206 | Eh |
| Dispersion correction | -0.022675330 | Eh |
Report data
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