GENERAL INFO
| Title: | propiconazole_RS_CONF201_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434622 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733017 |
| Cl2 | C21 | 1.728028 |
| O3 | C8 | 1.397072 |
| O3 | C9 | 1.430117 |
| O4 | C8 | 1.391054 |
| O4 | C10 | 1.417571 |
| N5 | N6 | 1.334013 |
| N5 | C20 | 1.334537 |
| N5 | C12 | 1.436591 |
| N6 | C22 | 1.308393 |
| N7 | C20 | 1.310204 |
| N7 | C22 | 1.347705 |
| C8 | C12 | 1.532941 |
| C8 | C13 | 1.530220 |
| C9 | H23 | 1.092988 |
| C9 | C11 | 1.520811 |
| C9 | C10 | 1.524228 |
| C10 | H25 | 1.095619 |
| C10 | H24 | 1.089814 |
| C11 | C14 | 1.527314 |
| C11 | H27 | 1.094079 |
| C11 | H26 | 1.093840 |
| C12 | H28 | 1.088352 |
| C12 | H29 | 1.089130 |
| C13 | C15 | 1.393849 |
| C13 | C16 | 1.391443 |
| C14 | H31 | 1.094849 |
| C14 | H30 | 1.092431 |
| C14 | C17 | 1.521821 |
| C15 | C18 | 1.387034 |
| C16 | H32 | 1.081133 |
| C16 | C19 | 1.384535 |
| C17 | H35 | 1.091788 |
| C17 | H33 | 1.091306 |
| C17 | H34 | 1.090942 |
| C18 | C21 | 1.383713 |
| C18 | H36 | 1.081076 |
| C19 | C21 | 1.383173 |
| C19 | H37 | 1.080955 |
| C20 | H38 | 1.078622 |
| C22 | H39 | 1.078968 |
Solvation input
| CPCM Dielectric | -0.02396645Eh |
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 | -1817.04308838 | Eh |
| Nuclear Repulsion | 2168.70897493 | Eh |
| Electronic Energy | -3985.75206332 | Eh |
| One Electron Energy | -6802.76412999 | Eh |
| Two Electron Energy | 2817.01206668 | Eh |
| Potential Energy | -3628.95731850 | Eh |
| Kinetic Energy | 1811.91423012 | Eh |
| Virial Ratio | 2.00283063 | |
| Dispersion correction | -0.022321120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.95129 | 36.85040 | 0.89911 |
| y | -14.14563 | 13.07153 | -1.07410 |
| z | 11.39494 | -10.67283 | 0.72211 |
| μ [Debye] | 4.00569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04308838 | Eh |
| Final Single Point Energy | -1817.0654095 | |
| CPCM Dielectric | -0.02396645 | Eh |
| Nuclear Repulsion | 2168.70897493 | Eh |
| Dispersion correction | -0.022321120 | Eh |
Report data
This HTML file
