GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429312 |
| 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 | 1.346224 |
| O1 | C12 | 1.377953 |
| O2 | C23 | 1.427372 |
| O2 | C17 | 1.319212 |
| O3 | C17 | 1.203425 |
| O4 | N7 | 1.355255 |
| O4 | C24 | 1.415965 |
| O5 | C20 | 1.321956 |
| O5 | C25 | 1.424822 |
| O6 | C21 | 1.321958 |
| O6 | C26 | 1.423907 |
| N7 | C14 | 1.273755 |
| N8 | C20 | 1.326799 |
| N8 | C19 | 1.310941 |
| N9 | C19 | 1.313649 |
| N9 | C21 | 1.326889 |
| C10 | C14 | 1.477861 |
| C10 | C11 | 1.399574 |
| C10 | C13 | 1.393006 |
| C11 | C12 | 1.386143 |
| C11 | C17 | 1.497805 |
| C12 | C15 | 1.382396 |
| C13 | C16 | 1.386522 |
| C13 | H27 | 1.081617 |
| C14 | C18 | 1.494314 |
| C15 | C16 | 1.384093 |
| C15 | H28 | 1.082218 |
| C16 | H29 | 1.081726 |
| C18 | H31 | 1.092566 |
| C18 | H32 | 1.088798 |
| C18 | H30 | 1.087509 |
| C20 | C22 | 1.387260 |
| C21 | C22 | 1.389492 |
| C22 | H33 | 1.080449 |
| C23 | H36 | 1.089969 |
| C23 | H34 | 1.086524 |
| C23 | H35 | 1.090844 |
| C24 | H37 | 1.092360 |
| C24 | H39 | 1.088751 |
| C24 | H38 | 1.092822 |
| C25 | H42 | 1.087214 |
| C25 | H41 | 1.090550 |
| C25 | H40 | 1.090251 |
| C26 | H43 | 1.090300 |
| C26 | H44 | 1.090516 |
| C26 | H45 | 1.087240 |
Solvation input
| CPCM Dielectric | -0.03488897Eh |
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 | -1274.93671815 | Eh |
| Nuclear Repulsion | 2477.87520498 | Eh |
| Electronic Energy | -3752.81192313 | Eh |
| One Electron Energy | -6667.94237616 | Eh |
| Two Electron Energy | 2915.13045303 | Eh |
| Potential Energy | -2544.72609779 | Eh |
| Kinetic Energy | 1269.78937964 | Eh |
| Virial Ratio | 2.00405369 | |
| Dispersion correction | -0.023319853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.00710 | 7.71718 | -0.28992 |
| y | 7.43662 | -7.75647 | -0.31985 |
| z | 5.06190 | -3.57342 | 1.48849 |
| μ [Debye] | 3.93934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93671815 | Eh |
| Final Single Point Energy | -1274.960038 | |
| CPCM Dielectric | -0.03488897 | Eh |
| Nuclear Repulsion | 2477.87520498 | Eh |
| Dispersion correction | -0.023319853 | Eh |
Report data
This HTML file
