GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429287 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.343719 |
| O1 | C12 | 1.373129 |
| O2 | C23 | 1.426138 |
| O2 | C17 | 1.319708 |
| O3 | C17 | 1.205254 |
| O4 | N7 | 1.357791 |
| O4 | C24 | 1.415213 |
| O5 | C25 | 1.424950 |
| O5 | C20 | 1.321173 |
| O6 | C26 | 1.424314 |
| O6 | C21 | 1.321140 |
| N7 | C14 | 1.273483 |
| N8 | C19 | 1.311653 |
| N8 | C20 | 1.328798 |
| N9 | C19 | 1.313429 |
| N9 | C21 | 1.326230 |
| C10 | C13 | 1.392705 |
| C10 | C11 | 1.399386 |
| C10 | C14 | 1.477532 |
| C11 | C17 | 1.493859 |
| C11 | C12 | 1.393699 |
| C12 | C15 | 1.382854 |
| C13 | C16 | 1.383870 |
| C13 | H27 | 1.082093 |
| C14 | C18 | 1.495329 |
| C15 | C16 | 1.385145 |
| C15 | H28 | 1.082206 |
| C16 | H29 | 1.081702 |
| C18 | H32 | 1.087183 |
| C18 | H31 | 1.092260 |
| C18 | H30 | 1.090259 |
| C20 | C22 | 1.386665 |
| C21 | C22 | 1.390115 |
| C22 | H33 | 1.080501 |
| C23 | H34 | 1.090568 |
| C23 | H35 | 1.090987 |
| C23 | H36 | 1.086489 |
| C24 | H37 | 1.093032 |
| C24 | H38 | 1.088665 |
| C24 | H39 | 1.092611 |
| C25 | H40 | 1.089833 |
| C25 | H42 | 1.087173 |
| C25 | H41 | 1.090348 |
| C26 | H45 | 1.087169 |
| C26 | H43 | 1.090350 |
| C26 | H44 | 1.090295 |
Solvation input
| CPCM Dielectric | -0.03638683Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93641791 | Eh |
| Nuclear Repulsion | 2494.91163011 | Eh |
| Electronic Energy | -3769.84804802 | Eh |
| One Electron Energy | -6702.17576516 | Eh |
| Two Electron Energy | 2932.32771714 | Eh |
| Potential Energy | -2544.71867111 | Eh |
| Kinetic Energy | 1269.78225320 | Eh |
| Virial Ratio | 2.00405909 | |
| Dispersion correction | -0.024049179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.37227 | 9.25952 | -1.11275 |
| y | 8.37854 | -8.52423 | -0.14570 |
| z | -5.03003 | 3.28326 | -1.74677 |
| μ [Debye] | 5.27730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93641791 | Eh |
| Final Single Point Energy | -1274.96046709 | |
| CPCM Dielectric | -0.03638683 | Eh |
| Nuclear Repulsion | 2494.91163011 | Eh |
| Dispersion correction | -0.024049179 | Eh |
Report data
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