GENERAL INFO
| Title: | difenoconazole_RR_CONF114_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466401 |
| 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 | 1.733187 |
| Cl2 | C27 | 1.732544 |
| O3 | C10 | 1.431394 |
| O3 | C9 | 1.398964 |
| O4 | C12 | 1.422344 |
| O4 | C9 | 1.398028 |
| O5 | C19 | 1.361203 |
| O5 | C22 | 1.372418 |
| N6 | C20 | 1.314402 |
| N6 | C11 | 1.448087 |
| N6 | N7 | 1.345136 |
| N7 | C21 | 1.293393 |
| N8 | C21 | 1.355343 |
| N8 | H45 | 1.013970 |
| N8 | C20 | 1.324760 |
| C9 | C11 | 1.545813 |
| C9 | C13 | 1.521809 |
| C10 | C12 | 1.517464 |
| C10 | H28 | 1.090832 |
| C10 | C14 | 1.514130 |
| C11 | H30 | 1.088332 |
| C11 | H29 | 1.087151 |
| C12 | H31 | 1.094306 |
| C12 | H32 | 1.089314 |
| C13 | C15 | 1.395168 |
| C13 | C16 | 1.392139 |
| C14 | H33 | 1.090142 |
| C14 | H34 | 1.090424 |
| C14 | H35 | 1.091174 |
| C15 | C17 | 1.383499 |
| C16 | H36 | 1.080202 |
| C16 | C18 | 1.384881 |
| C17 | C19 | 1.386685 |
| C17 | H37 | 1.081882 |
| C18 | C19 | 1.386321 |
| C18 | H38 | 1.081435 |
| C20 | H39 | 1.078312 |
| C21 | H40 | 1.076827 |
| C22 | C23 | 1.385963 |
| C22 | C24 | 1.387970 |
| C23 | H41 | 1.082153 |
| C23 | C25 | 1.385915 |
| C24 | H42 | 1.082404 |
| C24 | C26 | 1.385801 |
| C25 | C27 | 1.385284 |
| C25 | H43 | 1.081347 |
| C26 | H44 | 1.081242 |
| C26 | C27 | 1.386225 |
Solvation input
| CPCM Dielectric | -0.12161552Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2045.14196728 | Eh |
| Nuclear Repulsion | 2769.20555377 | Eh |
| Electronic Energy | -4814.34752105 | Eh |
| One Electron Energy | -8285.09965920 | Eh |
| Two Electron Energy | 3470.75213815 | Eh |
| Potential Energy | -4084.15798661 | Eh |
| Kinetic Energy | 2039.01601933 | Eh |
| Virial Ratio | 2.00300436 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.77841 | 17.20426 | -5.57414 |
| y | -5.64036 | 9.90653 | 4.26617 |
| z | -9.46101 | 8.52311 | -0.93790 |
| μ [Debye] | 18.00034 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14196728 | Eh |
| Dispersion correction | -0.02559702 | Eh |
| Final Single Point Energy | -2045.1675643 | Eh |
| CPCM Dielectric | -0.12161552 | Eh |
| Nuclear Repulsion | 2769.20555377 | Eh |
Report data
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