GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429399 |
| 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 | 1.342739 |
| O1 | C12 | 1.373648 |
| O2 | C17 | 1.319949 |
| O2 | C23 | 1.429228 |
| O3 | C17 | 1.205164 |
| O4 | N7 | 1.363127 |
| O4 | C24 | 1.413835 |
| O5 | C20 | 1.321781 |
| O5 | C25 | 1.424354 |
| O6 | C21 | 1.321870 |
| O6 | C26 | 1.423646 |
| N7 | C14 | 1.272825 |
| N8 | C20 | 1.327857 |
| N8 | C19 | 1.311653 |
| N9 | C21 | 1.326006 |
| N9 | C19 | 1.313889 |
| C10 | C11 | 1.401286 |
| C10 | C13 | 1.390775 |
| C10 | C14 | 1.483086 |
| C11 | C17 | 1.489279 |
| C11 | C12 | 1.389831 |
| C12 | C15 | 1.383061 |
| C13 | C16 | 1.386540 |
| C13 | H27 | 1.081460 |
| C14 | C18 | 1.497652 |
| C15 | H28 | 1.082243 |
| C15 | C16 | 1.383467 |
| C16 | H29 | 1.081842 |
| C18 | H31 | 1.090892 |
| C18 | H30 | 1.087762 |
| C18 | H32 | 1.092427 |
| C20 | C22 | 1.386641 |
| C21 | C22 | 1.389521 |
| C22 | H33 | 1.080400 |
| C23 | H35 | 1.089995 |
| C23 | H34 | 1.086150 |
| C23 | H36 | 1.090114 |
| C24 | H39 | 1.092866 |
| C24 | H38 | 1.092801 |
| C24 | H37 | 1.088891 |
| C25 | H40 | 1.087243 |
| C25 | H41 | 1.090307 |
| C25 | H42 | 1.090458 |
| C26 | H44 | 1.090284 |
| C26 | H45 | 1.087281 |
| C26 | H43 | 1.090387 |
Solvation input
| CPCM Dielectric | -0.03416983Eh |
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 | -1274.93782743 | Eh |
| Nuclear Repulsion | 2401.78956242 | Eh |
| Electronic Energy | -3676.72738986 | Eh |
| One Electron Energy | -6515.78725833 | Eh |
| Two Electron Energy | 2839.05986848 | Eh |
| Potential Energy | -2544.70896084 | Eh |
| Kinetic Energy | 1269.77113340 | Eh |
| Virial Ratio | 2.00406900 | |
| Dispersion correction | -0.021289781 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.25965 | 12.11936 | -1.14030 |
| y | 6.70658 | -6.79733 | -0.09075 |
| z | -0.05168 | -0.21253 | -0.26420 |
| μ [Debye] | 2.98411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93782743 | Eh |
| Final Single Point Energy | -1274.95911722 | |
| CPCM Dielectric | -0.03416983 | Eh |
| Nuclear Repulsion | 2401.78956242 | Eh |
| Dispersion correction | -0.021289781 | Eh |
Report data
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