GENERAL INFO
| Title: | cyproconazole_RR_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210307 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H18ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.733609 |
| O2 | C10 | 1.403359 |
| O2 | H32 | 0.969920 |
| N3 | C12 | 1.444888 |
| N3 | N4 | 1.335654 |
| N3 | C18 | 1.331379 |
| N4 | C20 | 1.310647 |
| N5 | C20 | 1.343893 |
| N5 | C18 | 1.313672 |
| C6 | C9 | 1.519130 |
| C6 | C7 | 1.499673 |
| C6 | C8 | 1.493709 |
| C6 | H21 | 1.084922 |
| C7 | C8 | 1.498765 |
| C7 | H23 | 1.083069 |
| C7 | H22 | 1.082703 |
| C8 | H24 | 1.083016 |
| C8 | H25 | 1.082540 |
| C9 | C10 | 1.551357 |
| C9 | C11 | 1.525640 |
| C9 | H26 | 1.096227 |
| C10 | C12 | 1.546363 |
| C10 | C13 | 1.526695 |
| C11 | H28 | 1.089986 |
| C11 | H29 | 1.089770 |
| C11 | H27 | 1.089691 |
| C12 | H31 | 1.089849 |
| C12 | H30 | 1.089067 |
| C13 | C14 | 1.394042 |
| C13 | C15 | 1.389503 |
| C14 | C16 | 1.385140 |
| C14 | H33 | 1.083401 |
| C15 | C17 | 1.388154 |
| C15 | H34 | 1.080985 |
| C16 | C19 | 1.385790 |
| C16 | H35 | 1.081615 |
| C17 | C19 | 1.383365 |
| C17 | H36 | 1.081774 |
| C18 | H37 | 1.078560 |
| C20 | H38 | 1.078825 |
Solvation input
| CPCM Dielectric | -0.02578929Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1282.18258195 | Eh |
| Nuclear Repulsion | 1729.18809891 | Eh |
| Electronic Energy | -3011.37068085 | Eh |
| One Electron Energy | -5186.85435851 | Eh |
| Two Electron Energy | 2175.48367765 | Eh |
| Potential Energy | -2560.07585729 | Eh |
| Kinetic Energy | 1277.89327534 | Eh |
| Virial Ratio | 2.00335655 | |
| Dispersion correction | -0.021293792 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.20232 | 29.94295 | -1.25937 |
| y | -6.62850 | 6.51607 | -0.11243 |
| z | 2.32445 | -0.93281 | 1.39165 |
| μ [Debye] | 4.77922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18258195 | Eh |
| Final Single Point Energy | -1282.20387574 | |
| CPCM Dielectric | -0.02578929 | Eh |
| Nuclear Repulsion | 1729.18809891 | Eh |
| Dispersion correction | -0.021293792 | Eh |
Report data
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