GENERAL INFO
| Title: | difenoconazole_RR_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438431 |
| 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 | 1.732606 |
| Cl2 | C27 | 1.731685 |
| O3 | C10 | 1.425510 |
| O3 | C9 | 1.400510 |
| O4 | C9 | 1.401213 |
| O4 | C12 | 1.417359 |
| O5 | C22 | 1.372409 |
| O5 | C19 | 1.364585 |
| N6 | N7 | 1.336094 |
| N6 | C20 | 1.334239 |
| N6 | C11 | 1.438103 |
| N7 | C21 | 1.306860 |
| N8 | C21 | 1.347013 |
| N8 | C20 | 1.310339 |
| C9 | C11 | 1.534890 |
| C9 | C13 | 1.525195 |
| C10 | C12 | 1.515609 |
| C10 | C14 | 1.507796 |
| C10 | H28 | 1.097730 |
| C11 | H29 | 1.086971 |
| C11 | H30 | 1.088957 |
| C12 | H32 | 1.096778 |
| C12 | H31 | 1.088633 |
| C13 | C15 | 1.393367 |
| C13 | C16 | 1.392462 |
| C14 | H35 | 1.090657 |
| C14 | H33 | 1.090070 |
| C14 | H34 | 1.090137 |
| C15 | C17 | 1.386311 |
| C16 | C18 | 1.382898 |
| C16 | H36 | 1.080427 |
| C17 | H37 | 1.081897 |
| C17 | C19 | 1.387174 |
| C18 | H38 | 1.081726 |
| C18 | C19 | 1.385672 |
| C20 | H39 | 1.077948 |
| C21 | H40 | 1.078681 |
| C22 | C24 | 1.386220 |
| C22 | C23 | 1.388779 |
| C23 | H41 | 1.082247 |
| C23 | C25 | 1.385350 |
| C24 | C26 | 1.386088 |
| C24 | H42 | 1.081820 |
| C25 | H43 | 1.081128 |
| C25 | C27 | 1.386052 |
| C26 | C27 | 1.385382 |
| C26 | H44 | 1.081207 |
Solvation input
| CPCM Dielectric | -0.03400872Eh |
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 | -2044.68907881 | Eh |
| Nuclear Repulsion | 2708.23230273 | Eh |
| Electronic Energy | -4752.92138154 | Eh |
| One Electron Energy | -8187.13875530 | Eh |
| Two Electron Energy | 3434.21737376 | Eh |
| Potential Energy | -4083.39518599 | Eh |
| Kinetic Energy | 2038.70610718 | Eh |
| Virial Ratio | 2.00293469 | |
| Dispersion correction | -0.024271520 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.36164 | -30.56669 | -0.20505 |
| y | -3.40076 | 2.41291 | -0.98785 |
| z | -9.01346 | 7.11031 | -1.90315 |
| μ [Debye] | 5.47514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68907881 | Eh |
| Final Single Point Energy | -2044.71335033 | |
| CPCM Dielectric | -0.03400872 | Eh |
| Nuclear Repulsion | 2708.23230273 | Eh |
| Dispersion correction | -0.024271520 | Eh |
Report data
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