GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429289 |
| 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 | 1.343280 |
| O1 | C12 | 1.375267 |
| O2 | C23 | 1.429795 |
| O2 | C17 | 1.318661 |
| O3 | C17 | 1.204932 |
| O4 | C24 | 1.414293 |
| O4 | N7 | 1.361681 |
| O5 | C20 | 1.321694 |
| O5 | C25 | 1.424748 |
| O6 | C21 | 1.321933 |
| O6 | C26 | 1.423830 |
| N7 | C14 | 1.273489 |
| N8 | C20 | 1.327637 |
| N8 | C19 | 1.311449 |
| N9 | C21 | 1.326565 |
| N9 | C19 | 1.314291 |
| C10 | C14 | 1.482538 |
| C10 | C13 | 1.391261 |
| C10 | C11 | 1.400505 |
| C11 | C12 | 1.388964 |
| C11 | C17 | 1.490704 |
| C12 | C15 | 1.383098 |
| C13 | H27 | 1.081394 |
| C13 | C16 | 1.386361 |
| C14 | C18 | 1.497852 |
| C15 | C16 | 1.383366 |
| C15 | H28 | 1.082257 |
| C16 | H29 | 1.081815 |
| C18 | H32 | 1.090614 |
| C18 | H31 | 1.087723 |
| C18 | H30 | 1.092134 |
| C20 | C22 | 1.386755 |
| C21 | C22 | 1.389657 |
| C22 | H33 | 1.080385 |
| C23 | H36 | 1.089972 |
| C23 | H35 | 1.086225 |
| C23 | H34 | 1.089934 |
| C24 | H39 | 1.088809 |
| C24 | H38 | 1.092676 |
| C24 | H37 | 1.092977 |
| C25 | H42 | 1.087183 |
| C25 | H40 | 1.090285 |
| C25 | H41 | 1.090518 |
| C26 | H43 | 1.087248 |
| C26 | H44 | 1.090445 |
| C26 | H45 | 1.090308 |
Solvation input
| CPCM Dielectric | -0.03360544Eh |
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 | -1274.93762597 | Eh |
| Nuclear Repulsion | 2410.86496532 | Eh |
| Electronic Energy | -3685.80259129 | Eh |
| One Electron Energy | -6533.29259941 | Eh |
| Two Electron Energy | 2847.49000812 | Eh |
| Potential Energy | -2544.70484397 | Eh |
| Kinetic Energy | 1269.76721799 | Eh |
| Virial Ratio | 2.00407193 | |
| Dispersion correction | -0.021663700 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.91556 | 9.47848 | 0.56291 |
| y | 6.34209 | -6.41035 | -0.06826 |
| z | -3.23098 | 1.72290 | -1.50808 |
| μ [Debye] | 4.09524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93762597 | Eh |
| Final Single Point Energy | -1274.95928967 | |
| CPCM Dielectric | -0.03360544 | Eh |
| Nuclear Repulsion | 2410.86496532 | Eh |
| Dispersion correction | -0.021663700 | Eh |
Report data
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