GENERAL INFO
| Title: | metconazole_trans_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207689 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734406 |
| O2 | C6 | 1.417309 |
| O2 | H38 | 0.969568 |
| N3 | C11 | 1.452470 |
| N3 | N4 | 1.337557 |
| N3 | C16 | 1.330823 |
| N4 | C21 | 1.310076 |
| N5 | C21 | 1.342925 |
| N5 | C16 | 1.313933 |
| C6 | C7 | 1.568472 |
| C6 | C8 | 1.546817 |
| C6 | C11 | 1.531389 |
| C7 | C9 | 1.554464 |
| C7 | C14 | 1.532262 |
| C7 | C13 | 1.529391 |
| C8 | C12 | 1.537910 |
| C8 | C10 | 1.529021 |
| C8 | H23 | 1.095134 |
| C9 | C10 | 1.529252 |
| C9 | H25 | 1.093154 |
| C9 | H24 | 1.091457 |
| C10 | H26 | 1.091551 |
| C10 | H27 | 1.090419 |
| C11 | H29 | 1.092053 |
| C11 | H28 | 1.086627 |
| C12 | C15 | 1.502150 |
| C12 | H31 | 1.091838 |
| C12 | H30 | 1.091112 |
| C13 | H34 | 1.092204 |
| C13 | H33 | 1.091827 |
| C13 | H32 | 1.088764 |
| C14 | H35 | 1.092015 |
| C14 | H36 | 1.091336 |
| C14 | H37 | 1.090417 |
| C15 | C17 | 1.393860 |
| C15 | C18 | 1.390982 |
| C16 | H39 | 1.078595 |
| C17 | C19 | 1.385607 |
| C17 | H40 | 1.084587 |
| C18 | C20 | 1.388348 |
| C18 | H41 | 1.083158 |
| C19 | C22 | 1.386999 |
| C19 | H42 | 1.081440 |
| C20 | C22 | 1.384384 |
| C20 | H43 | 1.081491 |
| C21 | H44 | 1.078470 |
Solvation input
| CPCM Dielectric | -0.02944222Eh |
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 | -1360.84055186 | Eh |
| Nuclear Repulsion | 1996.60865144 | Eh |
| Electronic Energy | -3357.44920330 | Eh |
| One Electron Energy | -5825.23869334 | Eh |
| Two Electron Energy | 2467.78949004 | Eh |
| Potential Energy | -2716.99506305 | Eh |
| Kinetic Energy | 1356.15451120 | Eh |
| Virial Ratio | 2.00345539 | |
| Dispersion correction | -0.025926429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.38705 | 36.18715 | -1.19990 |
| y | -1.76553 | 2.14896 | 0.38343 |
| z | -9.45663 | 7.71920 | -1.73742 |
| μ [Debye] | 5.45476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84055186 | Eh |
| Final Single Point Energy | -1360.86647829 | |
| CPCM Dielectric | -0.02944222 | Eh |
| Nuclear Repulsion | 1996.60865144 | Eh |
| Dispersion correction | -0.025926429 | Eh |
Report data
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