GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429412 |
| 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 | 1.343587 |
| O1 | C12 | 1.375896 |
| O2 | C23 | 1.427438 |
| O2 | C17 | 1.320083 |
| O3 | C17 | 1.204036 |
| O4 | N7 | 1.356824 |
| O4 | C24 | 1.415040 |
| O5 | C25 | 1.424201 |
| O5 | C20 | 1.322146 |
| O6 | C21 | 1.322494 |
| O6 | C26 | 1.423523 |
| N7 | C14 | 1.274071 |
| N8 | C19 | 1.314149 |
| N8 | C20 | 1.326017 |
| N9 | C21 | 1.328135 |
| N9 | C19 | 1.311576 |
| C10 | C14 | 1.477519 |
| C10 | C11 | 1.401082 |
| C10 | C13 | 1.392604 |
| C11 | C17 | 1.494878 |
| C11 | C12 | 1.385964 |
| C12 | C15 | 1.383204 |
| C13 | H27 | 1.081798 |
| C13 | C16 | 1.386149 |
| C14 | C18 | 1.495799 |
| C15 | H28 | 1.082196 |
| C15 | C16 | 1.383577 |
| C16 | H29 | 1.081735 |
| C18 | H32 | 1.088128 |
| C18 | H31 | 1.092661 |
| C18 | H30 | 1.088427 |
| C20 | C22 | 1.389696 |
| C21 | C22 | 1.386710 |
| C22 | H33 | 1.080412 |
| C23 | H35 | 1.090448 |
| C23 | H34 | 1.090150 |
| C23 | H36 | 1.086540 |
| C24 | H38 | 1.092296 |
| C24 | H37 | 1.088493 |
| C24 | H39 | 1.092863 |
| C25 | H41 | 1.087259 |
| C25 | H42 | 1.090357 |
| C25 | H40 | 1.090383 |
| C26 | H45 | 1.090510 |
| C26 | H43 | 1.087336 |
| C26 | H44 | 1.090612 |
Solvation input
| CPCM Dielectric | -0.03630851Eh |
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 | -1274.93815869 | Eh |
| Nuclear Repulsion | 2430.18285388 | Eh |
| Electronic Energy | -3705.12101257 | Eh |
| One Electron Energy | -6573.27691755 | Eh |
| Two Electron Energy | 2868.15590498 | Eh |
| Potential Energy | -2544.71277343 | Eh |
| Kinetic Energy | 1269.77461474 | Eh |
| Virial Ratio | 2.00406650 | |
| Dispersion correction | -0.021468880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.26356 | 9.97552 | -1.28803 |
| y | 5.99505 | -6.72393 | -0.72887 |
| z | 4.25129 | -3.63848 | 0.61281 |
| μ [Debye] | 4.07150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93815869 | Eh |
| Final Single Point Energy | -1274.95962756 | |
| CPCM Dielectric | -0.03630851 | Eh |
| Nuclear Repulsion | 2430.18285388 | Eh |
| Dispersion correction | -0.021468880 | Eh |
Report data
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