GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429415 |
| 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 | 1.344049 |
| O1 | C12 | 1.376753 |
| O2 | C17 | 1.320009 |
| O2 | C23 | 1.428197 |
| O3 | C17 | 1.203148 |
| O4 | N7 | 1.355632 |
| O4 | C24 | 1.415550 |
| O5 | C25 | 1.424330 |
| O5 | C20 | 1.321819 |
| O6 | C21 | 1.321662 |
| O6 | C26 | 1.424694 |
| N7 | C14 | 1.273664 |
| N8 | C19 | 1.314238 |
| N8 | C20 | 1.326362 |
| N9 | C21 | 1.328251 |
| N9 | C19 | 1.310982 |
| C10 | C13 | 1.392320 |
| C10 | C14 | 1.477524 |
| C10 | C11 | 1.401140 |
| C11 | C17 | 1.497608 |
| C11 | C12 | 1.383746 |
| C12 | C15 | 1.384104 |
| C13 | C16 | 1.386896 |
| C13 | H27 | 1.081596 |
| C14 | C18 | 1.495327 |
| C15 | H28 | 1.082169 |
| C15 | C16 | 1.382801 |
| C16 | H29 | 1.081691 |
| C18 | H30 | 1.088037 |
| C18 | H32 | 1.092603 |
| C18 | H31 | 1.088130 |
| C20 | C22 | 1.389818 |
| C21 | C22 | 1.386715 |
| C22 | H33 | 1.080425 |
| C23 | H34 | 1.090081 |
| C23 | H36 | 1.090607 |
| C23 | H35 | 1.086463 |
| C24 | H37 | 1.092206 |
| C24 | H39 | 1.088867 |
| C24 | H38 | 1.092622 |
| C25 | H40 | 1.087196 |
| C25 | H41 | 1.090443 |
| C25 | H42 | 1.090332 |
| C26 | H45 | 1.090451 |
| C26 | H43 | 1.087187 |
| C26 | H44 | 1.090408 |
Solvation input
| CPCM Dielectric | -0.03556692Eh |
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 | -1274.93801180 | Eh |
| Nuclear Repulsion | 2436.68263279 | Eh |
| Electronic Energy | -3711.62064458 | Eh |
| One Electron Energy | -6585.61640078 | Eh |
| Two Electron Energy | 2873.99575620 | Eh |
| Potential Energy | -2544.71850509 | Eh |
| Kinetic Energy | 1269.78049329 | Eh |
| Virial Ratio | 2.00406174 | |
| Dispersion correction | -0.021939430 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.45629 | 7.84696 | 0.39067 |
| y | 6.84970 | -7.00860 | -0.15890 |
| z | 6.63060 | -5.06192 | 1.56869 |
| μ [Debye] | 4.12888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9380118 | Eh |
| Final Single Point Energy | -1274.95995123 | |
| CPCM Dielectric | -0.03556692 | Eh |
| Nuclear Repulsion | 2436.68263279 | Eh |
| Dispersion correction | -0.021939430 | Eh |
Report data
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