GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429394 |
| 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 | 1.343345 |
| O1 | C12 | 1.372270 |
| O2 | C17 | 1.322292 |
| O2 | C23 | 1.428745 |
| O3 | C17 | 1.204194 |
| O4 | C24 | 1.415225 |
| O4 | N7 | 1.363862 |
| O5 | C20 | 1.321699 |
| O5 | C25 | 1.424396 |
| O6 | C21 | 1.322211 |
| O6 | C26 | 1.424847 |
| N7 | C14 | 1.272995 |
| N8 | C20 | 1.326485 |
| N8 | C19 | 1.314605 |
| N9 | C19 | 1.311301 |
| N9 | C21 | 1.327965 |
| C10 | C14 | 1.483759 |
| C10 | C11 | 1.403913 |
| C10 | C13 | 1.390040 |
| C11 | C17 | 1.490016 |
| C11 | C12 | 1.390764 |
| C12 | C15 | 1.384934 |
| C13 | C16 | 1.386943 |
| C13 | H27 | 1.081402 |
| C14 | C18 | 1.497862 |
| C15 | H28 | 1.082219 |
| C15 | C16 | 1.382711 |
| C16 | H29 | 1.081909 |
| C18 | H32 | 1.087922 |
| C18 | H31 | 1.092932 |
| C18 | H30 | 1.090908 |
| C20 | C22 | 1.390093 |
| C21 | C22 | 1.386583 |
| C22 | H33 | 1.080464 |
| C23 | H35 | 1.086912 |
| C23 | H36 | 1.090200 |
| C23 | H34 | 1.090988 |
| C24 | H38 | 1.093092 |
| C24 | H39 | 1.089020 |
| C24 | H37 | 1.093308 |
| C25 | H40 | 1.090501 |
| C25 | H41 | 1.087327 |
| C25 | H42 | 1.090495 |
| C26 | H45 | 1.087419 |
| C26 | H43 | 1.090634 |
| C26 | H44 | 1.090641 |
Solvation input
| CPCM Dielectric | -0.03567820Eh |
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 | -1274.93675749 | Eh |
| Nuclear Repulsion | 2400.27626509 | Eh |
| Electronic Energy | -3675.21302258 | Eh |
| One Electron Energy | -6512.33564965 | Eh |
| Two Electron Energy | 2837.12262707 | Eh |
| Potential Energy | -2544.68042164 | Eh |
| Kinetic Energy | 1269.74366415 | Eh |
| Virial Ratio | 2.00408988 | |
| Dispersion correction | -0.021150298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.60725 | 10.23085 | -0.37640 |
| y | 8.59674 | -8.23090 | 0.36585 |
| z | 7.00284 | -5.65862 | 1.34422 |
| μ [Debye] | 3.66798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93675749 | Eh |
| Final Single Point Energy | -1274.95790779 | |
| CPCM Dielectric | -0.0356782 | Eh |
| Nuclear Repulsion | 2400.27626509 | Eh |
| Dispersion correction | -0.021150298 | Eh |
Report data
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