GENERAL INFO
| Title: | difenoconazole_RR_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438473 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732169 |
| Cl2 | C27 | 1.732539 |
| O3 | C10 | 1.427695 |
| O3 | C9 | 1.393941 |
| O4 | C9 | 1.400142 |
| O4 | C12 | 1.419831 |
| O5 | C22 | 1.370730 |
| O5 | C19 | 1.368890 |
| N6 | C11 | 1.440658 |
| N6 | C20 | 1.335118 |
| N6 | N7 | 1.337220 |
| N7 | C21 | 1.306391 |
| N8 | C20 | 1.310084 |
| N8 | C21 | 1.347285 |
| C9 | C13 | 1.527194 |
| C9 | C11 | 1.534433 |
| C10 | C14 | 1.513170 |
| C10 | H28 | 1.092036 |
| C10 | C12 | 1.538882 |
| C11 | H29 | 1.089933 |
| C11 | H30 | 1.087508 |
| C12 | H31 | 1.089059 |
| C12 | H32 | 1.095509 |
| C13 | C16 | 1.392045 |
| C13 | C15 | 1.392427 |
| C14 | H35 | 1.089806 |
| C14 | H33 | 1.090837 |
| C14 | H34 | 1.090960 |
| C15 | C17 | 1.384526 |
| C16 | H36 | 1.080859 |
| C16 | C18 | 1.383345 |
| C17 | H37 | 1.082067 |
| C17 | C19 | 1.386108 |
| C18 | H38 | 1.081671 |
| C18 | C19 | 1.383019 |
| C20 | H39 | 1.078264 |
| C21 | H40 | 1.078574 |
| C22 | C23 | 1.387293 |
| C22 | C24 | 1.389354 |
| C23 | H41 | 1.082097 |
| C23 | C25 | 1.385255 |
| C24 | H42 | 1.083099 |
| C24 | C26 | 1.386119 |
| C25 | C27 | 1.385950 |
| C25 | H43 | 1.081202 |
| C26 | C27 | 1.385851 |
| C26 | H44 | 1.081192 |
Solvation input
| CPCM Dielectric | -0.03173013Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68554910 | Eh |
| Nuclear Repulsion | 2825.28433789 | Eh |
| Electronic Energy | -4869.96988699 | Eh |
| One Electron Energy | -8421.68898021 | Eh |
| Two Electron Energy | 3551.71909322 | Eh |
| Potential Energy | -4083.39560975 | Eh |
| Kinetic Energy | 2038.71006065 | Eh |
| Virial Ratio | 2.00293101 | |
| Dispersion correction | -0.027539689 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.51436 | -25.39572 | 2.11864 |
| y | -4.93617 | 3.61019 | -1.32598 |
| z | -10.87965 | 10.02351 | -0.85614 |
| μ [Debye] | 6.71527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6855491 | Eh |
| Final Single Point Energy | -2044.71308879 | |
| CPCM Dielectric | -0.03173013 | Eh |
| Nuclear Repulsion | 2825.28433789 | Eh |
| Dispersion correction | -0.027539689 | Eh |
Report data
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