GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429427 |
| 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 | 1.372168 |
| O1 | C19 | 1.343153 |
| O2 | C17 | 1.320429 |
| O2 | C23 | 1.428259 |
| O3 | C17 | 1.205267 |
| O4 | C24 | 1.413522 |
| O4 | N7 | 1.364132 |
| O5 | C25 | 1.424367 |
| O5 | C20 | 1.321300 |
| O6 | C21 | 1.321015 |
| O6 | C26 | 1.424162 |
| N7 | C14 | 1.272631 |
| N8 | C19 | 1.313315 |
| N8 | C20 | 1.326664 |
| N9 | C19 | 1.312321 |
| N9 | C21 | 1.328552 |
| C10 | C14 | 1.483456 |
| C10 | C11 | 1.400266 |
| C10 | C13 | 1.392160 |
| C11 | C12 | 1.394218 |
| C11 | C17 | 1.488662 |
| C12 | C15 | 1.382570 |
| C13 | C16 | 1.384583 |
| C13 | H27 | 1.081341 |
| C14 | C18 | 1.497932 |
| C15 | C16 | 1.384542 |
| C15 | H28 | 1.082156 |
| C16 | H29 | 1.081823 |
| C18 | H30 | 1.092429 |
| C18 | H32 | 1.090698 |
| C18 | H31 | 1.087741 |
| C20 | C22 | 1.389783 |
| C21 | C22 | 1.386351 |
| C22 | H33 | 1.080332 |
| C23 | H34 | 1.090369 |
| C23 | H36 | 1.089852 |
| C23 | H35 | 1.086153 |
| C24 | H39 | 1.092851 |
| C24 | H37 | 1.089003 |
| C24 | H38 | 1.092805 |
| C25 | H42 | 1.087107 |
| C25 | H40 | 1.090389 |
| C25 | H41 | 1.090102 |
| C26 | H44 | 1.090159 |
| C26 | H45 | 1.087112 |
| C26 | H43 | 1.089975 |
Solvation input
| CPCM Dielectric | -0.03371813Eh |
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 | -1274.93732617 | Eh |
| Nuclear Repulsion | 2465.64521415 | Eh |
| Electronic Energy | -3740.58254033 | Eh |
| One Electron Energy | -6643.09626480 | Eh |
| Two Electron Energy | 2902.51372447 | Eh |
| Potential Energy | -2544.70889722 | Eh |
| Kinetic Energy | 1269.77157105 | Eh |
| Virial Ratio | 2.00406826 | |
| Dispersion correction | -0.023364630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.08507 | 8.59739 | -0.48768 |
| y | 11.19916 | -10.43833 | 0.76083 |
| z | 5.92425 | -4.78861 | 1.13564 |
| μ [Debye] | 3.68899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93732617 | Eh |
| Final Single Point Energy | -1274.9606908 | |
| CPCM Dielectric | -0.03371813 | Eh |
| Nuclear Repulsion | 2465.64521415 | Eh |
| Dispersion correction | -0.023364630 | Eh |
Report data
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