GENERAL INFO
| Title: | difenoconazole_RR_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466309 |
| 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 | 1.734458 |
| Cl2 | C27 | 1.731851 |
| O3 | C9 | 1.401464 |
| O3 | C10 | 1.436778 |
| O4 | C12 | 1.418167 |
| O4 | C9 | 1.392917 |
| O5 | C22 | 1.375371 |
| O5 | C19 | 1.359671 |
| N6 | C11 | 1.447931 |
| N6 | N7 | 1.337809 |
| N6 | C20 | 1.324961 |
| N7 | C21 | 1.318914 |
| N7 | H45 | 1.017837 |
| N8 | C20 | 1.322840 |
| N8 | C21 | 1.324285 |
| C9 | C11 | 1.538701 |
| C9 | C13 | 1.527260 |
| C10 | C12 | 1.521811 |
| C10 | H28 | 1.093891 |
| C10 | C14 | 1.508131 |
| C11 | H30 | 1.089463 |
| C11 | H29 | 1.087570 |
| C12 | H32 | 1.096212 |
| C12 | H31 | 1.088349 |
| C13 | C16 | 1.394229 |
| C13 | C15 | 1.393114 |
| C14 | H35 | 1.090758 |
| C14 | H34 | 1.089750 |
| C14 | H33 | 1.090749 |
| C15 | C17 | 1.387075 |
| C16 | C18 | 1.380941 |
| C16 | H36 | 1.080263 |
| C17 | H37 | 1.081586 |
| C17 | C19 | 1.387311 |
| C18 | C19 | 1.387562 |
| C18 | H38 | 1.081917 |
| C20 | H39 | 1.079091 |
| C21 | H40 | 1.077996 |
| C22 | C23 | 1.387683 |
| C22 | C24 | 1.384989 |
| C23 | H41 | 1.082635 |
| C23 | C25 | 1.385342 |
| C24 | H42 | 1.082207 |
| C24 | C26 | 1.386768 |
| C25 | H43 | 1.081412 |
| C25 | C27 | 1.386990 |
| C26 | H44 | 1.081522 |
| C26 | C27 | 1.385387 |
Solvation input
| CPCM Dielectric | -0.11765780Eh |
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 | -2045.13188388 | Eh |
| Nuclear Repulsion | 2802.37417907 | Eh |
| Electronic Energy | -4847.50606295 | Eh |
| One Electron Energy | -8350.09268142 | Eh |
| Two Electron Energy | 3502.58661848 | Eh |
| Potential Energy | -4084.12461025 | Eh |
| Kinetic Energy | 2038.99272637 | Eh |
| Virial Ratio | 2.00301088 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.02088 | -23.23984 | 7.78105 |
| y | -0.74496 | -0.34570 | -1.09066 |
| z | -19.38562 | 19.07129 | -0.31433 |
| μ [Debye] | 19.98717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13188388 | Eh |
| Dispersion correction | -0.02664697 | Eh |
| Final Single Point Energy | -2045.15853085 | Eh |
| CPCM Dielectric | -0.1176578 | Eh |
| Nuclear Repulsion | 2802.37417907 | Eh |
Report data
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