GENERAL INFO
| Title: | metconazole_cis_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436289 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734503 |
| O2 | C6 | 1.412246 |
| O2 | H38 | 0.962465 |
| N3 | C11 | 1.446979 |
| N3 | C16 | 1.335077 |
| N3 | N4 | 1.335331 |
| N4 | C21 | 1.310249 |
| N5 | C21 | 1.346084 |
| N5 | C16 | 1.313213 |
| C6 | C11 | 1.534486 |
| C6 | C7 | 1.554704 |
| C6 | C8 | 1.558385 |
| C7 | C9 | 1.532153 |
| C7 | C13 | 1.533234 |
| C7 | C14 | 1.524941 |
| C8 | H23 | 1.093247 |
| C8 | C12 | 1.535045 |
| C8 | C10 | 1.546917 |
| C9 | C10 | 1.526898 |
| C9 | H25 | 1.092872 |
| C9 | H24 | 1.092211 |
| C10 | H26 | 1.091401 |
| C10 | H27 | 1.091004 |
| C11 | H29 | 1.087319 |
| C11 | H28 | 1.091160 |
| C12 | H31 | 1.093793 |
| C12 | C15 | 1.503495 |
| C12 | H30 | 1.093050 |
| C13 | H34 | 1.091703 |
| C13 | H32 | 1.091693 |
| C13 | H33 | 1.091590 |
| C14 | H37 | 1.089170 |
| C14 | H35 | 1.092811 |
| C14 | H36 | 1.092440 |
| C15 | C17 | 1.394143 |
| C15 | C18 | 1.390908 |
| C16 | H39 | 1.078920 |
| C17 | C19 | 1.385238 |
| C17 | H40 | 1.084016 |
| C18 | C20 | 1.388511 |
| C18 | H41 | 1.083362 |
| C19 | H42 | 1.081787 |
| C19 | C22 | 1.387103 |
| C20 | C22 | 1.384020 |
| C20 | H43 | 1.081732 |
| C21 | H44 | 1.079079 |
Solvation input
| CPCM Dielectric | -0.02445661Eh |
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 | -1360.85347646 | Eh |
| Nuclear Repulsion | 1987.79867958 | Eh |
| Electronic Energy | -3348.65215604 | Eh |
| One Electron Energy | -5807.67837096 | Eh |
| Two Electron Energy | 2459.02621492 | Eh |
| Potential Energy | -2716.97995541 | Eh |
| Kinetic Energy | 1356.12647896 | Eh |
| Virial Ratio | 2.00348566 | |
| Dispersion correction | -0.025754126 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.66715 | 36.83828 | -1.82887 |
| y | -2.69802 | 2.98519 | 0.28716 |
| z | -2.74122 | 2.82657 | 0.08536 |
| μ [Debye] | 4.71057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85347646 | Eh |
| Final Single Point Energy | -1360.87923058 | |
| CPCM Dielectric | -0.02445661 | Eh |
| Nuclear Repulsion | 1987.79867958 | Eh |
| Dispersion correction | -0.025754126 | Eh |
Report data
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