GENERAL INFO
| Title: | difenoconazole_RR_CONF95_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438428 |
| 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 | 1.731800 |
| Cl2 | C27 | 1.732301 |
| O3 | C9 | 1.393573 |
| O3 | C10 | 1.425831 |
| O4 | C9 | 1.398759 |
| O4 | C12 | 1.417856 |
| O5 | C19 | 1.364400 |
| O5 | C22 | 1.371500 |
| N6 | C11 | 1.438889 |
| N6 | C20 | 1.333455 |
| N6 | N7 | 1.335500 |
| N7 | C21 | 1.306511 |
| N8 | C20 | 1.311070 |
| N8 | C21 | 1.346387 |
| C9 | C11 | 1.529418 |
| C9 | C13 | 1.528346 |
| C10 | C14 | 1.513197 |
| C10 | H28 | 1.092218 |
| C10 | C12 | 1.537025 |
| C11 | H30 | 1.089777 |
| C11 | H29 | 1.087465 |
| C12 | H32 | 1.095323 |
| C12 | H31 | 1.089435 |
| C13 | C15 | 1.394129 |
| C13 | C16 | 1.391701 |
| C14 | H33 | 1.089960 |
| C14 | H35 | 1.091001 |
| C14 | H34 | 1.091090 |
| C15 | C17 | 1.384283 |
| C16 | C18 | 1.385073 |
| C16 | H36 | 1.080984 |
| C17 | C19 | 1.386103 |
| C17 | H37 | 1.082020 |
| C18 | H38 | 1.081651 |
| C18 | C19 | 1.386870 |
| C20 | H39 | 1.078253 |
| C21 | H40 | 1.078889 |
| C22 | C24 | 1.386605 |
| C22 | C23 | 1.388721 |
| C23 | H41 | 1.082442 |
| C23 | C25 | 1.385852 |
| C24 | H42 | 1.082195 |
| C24 | C26 | 1.385954 |
| C25 | H43 | 1.081221 |
| C25 | C27 | 1.386392 |
| C26 | C27 | 1.385698 |
| C26 | H44 | 1.081387 |
Solvation input
| CPCM Dielectric | -0.03566624Eh |
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 | -2044.68787633 | Eh |
| Nuclear Repulsion | 2705.62500620 | Eh |
| Electronic Energy | -4750.31288254 | Eh |
| One Electron Energy | -8181.64829909 | Eh |
| Two Electron Energy | 3431.33541656 | Eh |
| Potential Energy | -4083.38895123 | Eh |
| Kinetic Energy | 2038.70107490 | Eh |
| Virial Ratio | 2.00293658 | |
| Dispersion correction | -0.024589410 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.70272 | -23.03068 | -1.32797 |
| y | -3.44391 | 2.30940 | -1.13451 |
| z | -8.83471 | 7.19667 | -1.63804 |
| μ [Debye] | 6.08641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68787633 | Eh |
| Final Single Point Energy | -2044.71246574 | |
| CPCM Dielectric | -0.03566624 | Eh |
| Nuclear Repulsion | 2705.6250062 | Eh |
| Dispersion correction | -0.024589410 | Eh |
Report data
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