GENERAL INFO
| Title: | difenoconazole_RR_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465222 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735280 |
| Cl2 | C27 | 1.731802 |
| O3 | C9 | 1.394361 |
| O3 | C10 | 1.431313 |
| O4 | C12 | 1.418966 |
| O4 | C9 | 1.391624 |
| O5 | C19 | 1.355520 |
| O5 | C22 | 1.371348 |
| N6 | C20 | 1.323929 |
| N6 | C11 | 1.448716 |
| N6 | N7 | 1.335812 |
| N7 | C21 | 1.319632 |
| N7 | H45 | 1.016333 |
| N8 | C20 | 1.322233 |
| N8 | C21 | 1.322398 |
| C9 | C11 | 1.530752 |
| C9 | C13 | 1.525296 |
| C10 | H28 | 1.092934 |
| C10 | C14 | 1.510837 |
| C10 | C12 | 1.534108 |
| C11 | H30 | 1.088551 |
| C11 | H29 | 1.088891 |
| C12 | H32 | 1.095247 |
| C12 | H31 | 1.089334 |
| C13 | C16 | 1.393603 |
| C13 | C15 | 1.392842 |
| C14 | H33 | 1.091399 |
| C14 | H35 | 1.090156 |
| C14 | H34 | 1.091365 |
| C15 | C17 | 1.386911 |
| C16 | H36 | 1.081292 |
| C16 | C18 | 1.380791 |
| C17 | H37 | 1.081781 |
| C17 | C19 | 1.387894 |
| C18 | C19 | 1.388694 |
| C18 | H38 | 1.082212 |
| C20 | H39 | 1.078610 |
| C21 | H40 | 1.078411 |
| C22 | C24 | 1.388156 |
| C22 | C23 | 1.385206 |
| C23 | C25 | 1.386536 |
| C23 | H41 | 1.082445 |
| C24 | H42 | 1.082880 |
| C24 | C26 | 1.385239 |
| C25 | H43 | 1.081573 |
| C25 | C27 | 1.385295 |
| C26 | H44 | 1.081570 |
| C26 | C27 | 1.386995 |
Solvation input
| CPCM Dielectric | -0.10268920Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13933480 | Eh |
| Nuclear Repulsion | 2744.46710418 | Eh |
| Electronic Energy | -4789.60643897 | Eh |
| One Electron Energy | -8235.00720906 | Eh |
| Two Electron Energy | 3445.40077009 | Eh |
| Potential Energy | -4084.15808622 | Eh |
| Kinetic Energy | 2039.01875142 | Eh |
| Virial Ratio | 2.00300173 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.98001 | -17.11862 | 7.86139 |
| y | 14.86102 | -14.90183 | -0.04082 |
| z | -5.69373 | 6.21580 | 0.52207 |
| μ [Debye] | 20.02634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1393348 | Eh |
| Dispersion correction | -0.02538516 | Eh |
| Final Single Point Energy | -2045.16471995 | Eh |
| CPCM Dielectric | -0.1026892 | Eh |
| Nuclear Repulsion | 2744.46710418 | Eh |
Report data
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