GENERAL INFO
| Title: | metconazole_trans_CONF37_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207674 |
| 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 | 1.734272 |
| O2 | C6 | 1.417806 |
| O2 | H38 | 0.963780 |
| N3 | C11 | 1.446979 |
| N3 | N4 | 1.335666 |
| N3 | C16 | 1.332086 |
| N4 | C21 | 1.307812 |
| N5 | C21 | 1.345007 |
| N5 | C16 | 1.311705 |
| C6 | C7 | 1.557647 |
| C6 | C8 | 1.556055 |
| C6 | C11 | 1.538890 |
| C7 | C9 | 1.532034 |
| C7 | C14 | 1.531727 |
| C7 | C13 | 1.527128 |
| C8 | C10 | 1.546815 |
| C8 | C12 | 1.534276 |
| C8 | H23 | 1.092946 |
| C9 | C10 | 1.526968 |
| C9 | H24 | 1.092496 |
| C9 | H25 | 1.091877 |
| C10 | H26 | 1.093053 |
| C10 | H27 | 1.089957 |
| C11 | H29 | 1.092013 |
| C11 | H28 | 1.087223 |
| C12 | C15 | 1.503671 |
| C12 | H30 | 1.092302 |
| C12 | H31 | 1.090141 |
| C13 | H33 | 1.092734 |
| C13 | H34 | 1.091932 |
| C13 | H32 | 1.091236 |
| C14 | H36 | 1.091592 |
| C14 | H37 | 1.091374 |
| C14 | H35 | 1.089985 |
| C15 | C17 | 1.394516 |
| C15 | C18 | 1.390877 |
| C16 | H39 | 1.078036 |
| C17 | C19 | 1.385112 |
| C17 | H40 | 1.083731 |
| C18 | C20 | 1.388935 |
| C18 | H41 | 1.083073 |
| C19 | C22 | 1.386977 |
| C19 | H42 | 1.081562 |
| C20 | C22 | 1.384268 |
| C20 | H43 | 1.081522 |
| C21 | H44 | 1.078646 |
Solvation input
| CPCM Dielectric | -0.03432738Eh |
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 | -1360.84009682 | Eh |
| Nuclear Repulsion | 1973.43910853 | Eh |
| Electronic Energy | -3334.27920535 | Eh |
| One Electron Energy | -5779.32896542 | Eh |
| Two Electron Energy | 2445.04976008 | Eh |
| Potential Energy | -2717.00178025 | Eh |
| Kinetic Energy | 1356.16168343 | Eh |
| Virial Ratio | 2.00344975 | |
| Dispersion correction | -0.025126566 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.31579 | 34.34925 | -2.96654 |
| y | -3.80643 | 4.39650 | 0.59007 |
| z | -8.82159 | 7.61884 | -1.20275 |
| μ [Debye] | 8.27360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84009682 | Eh |
| Final Single Point Energy | -1360.86522339 | |
| CPCM Dielectric | -0.03432738 | Eh |
| Nuclear Repulsion | 1973.43910853 | Eh |
| Dispersion correction | -0.025126566 | Eh |
Report data
This HTML file
