GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429396 |
| 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 | C12 | 1.372497 |
| O1 | C19 | 1.342699 |
| O2 | C23 | 1.429617 |
| O2 | C17 | 1.320678 |
| O3 | C17 | 1.204579 |
| O4 | C24 | 1.413217 |
| O4 | N7 | 1.362647 |
| O5 | C25 | 1.424198 |
| O5 | C20 | 1.321717 |
| O6 | C26 | 1.424140 |
| O6 | C21 | 1.322109 |
| N7 | C14 | 1.273213 |
| N8 | C19 | 1.314277 |
| N8 | C20 | 1.326124 |
| N9 | C21 | 1.327851 |
| N9 | C19 | 1.311523 |
| C10 | C13 | 1.390748 |
| C10 | C14 | 1.482694 |
| C10 | C11 | 1.401927 |
| C11 | C17 | 1.490626 |
| C11 | C12 | 1.388981 |
| C12 | C15 | 1.384453 |
| C13 | H27 | 1.081380 |
| C13 | C16 | 1.386541 |
| C14 | C18 | 1.497485 |
| C15 | H28 | 1.081975 |
| C15 | C16 | 1.382792 |
| C16 | H29 | 1.081865 |
| C18 | H30 | 1.092282 |
| C18 | H31 | 1.087607 |
| C18 | H32 | 1.090937 |
| C20 | C22 | 1.389819 |
| C21 | C22 | 1.386408 |
| C22 | H33 | 1.080446 |
| C23 | H35 | 1.086153 |
| C23 | H34 | 1.090074 |
| C23 | H36 | 1.089901 |
| C24 | H39 | 1.092691 |
| C24 | H37 | 1.088930 |
| C24 | H38 | 1.092930 |
| C25 | H42 | 1.090294 |
| C25 | H40 | 1.090288 |
| C25 | H41 | 1.087199 |
| C26 | H43 | 1.087214 |
| C26 | H45 | 1.090107 |
| C26 | H44 | 1.090676 |
Solvation input
| CPCM Dielectric | -0.03402892Eh |
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 | -1274.93739158 | Eh |
| Nuclear Repulsion | 2384.42803802 | Eh |
| Electronic Energy | -3659.36542959 | Eh |
| One Electron Energy | -6480.88253277 | Eh |
| Two Electron Energy | 2821.51710318 | Eh |
| Potential Energy | -2544.70359209 | Eh |
| Kinetic Energy | 1269.76620051 | Eh |
| Virial Ratio | 2.00407255 | |
| Dispersion correction | -0.020993919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.55325 | 13.62640 | -0.92686 |
| y | 1.41781 | -1.90706 | -0.48924 |
| z | -1.13104 | 1.45036 | 0.31932 |
| μ [Debye] | 2.78485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93739158 | Eh |
| Final Single Point Energy | -1274.9583855 | |
| CPCM Dielectric | -0.03402892 | Eh |
| Nuclear Repulsion | 2384.42803802 | Eh |
| Dispersion correction | -0.020993919 | Eh |
Report data
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