GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429290 |
| 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 | 1.343580 |
| O1 | C12 | 1.375019 |
| O2 | C23 | 1.430187 |
| O2 | C17 | 1.317743 |
| O3 | C17 | 1.205030 |
| O4 | C24 | 1.414382 |
| O4 | N7 | 1.360520 |
| O5 | C20 | 1.321484 |
| O5 | C25 | 1.425544 |
| O6 | C21 | 1.321816 |
| O6 | C26 | 1.424166 |
| N7 | C14 | 1.273555 |
| N8 | C20 | 1.328012 |
| N8 | C19 | 1.311428 |
| N9 | C21 | 1.326788 |
| N9 | C19 | 1.314135 |
| C10 | C14 | 1.482257 |
| C10 | C13 | 1.391221 |
| C10 | C11 | 1.400383 |
| C11 | C12 | 1.389002 |
| C11 | C17 | 1.491056 |
| C12 | C15 | 1.383221 |
| C13 | H27 | 1.081387 |
| C13 | C16 | 1.386464 |
| C14 | C18 | 1.497843 |
| C15 | C16 | 1.383384 |
| C15 | H28 | 1.082339 |
| C16 | H29 | 1.081837 |
| C18 | H30 | 1.090797 |
| C18 | H32 | 1.087795 |
| C18 | H31 | 1.092225 |
| C20 | C22 | 1.386933 |
| C21 | C22 | 1.389708 |
| C22 | H33 | 1.080503 |
| C23 | H35 | 1.089960 |
| C23 | H34 | 1.086217 |
| C23 | H36 | 1.089976 |
| C24 | H38 | 1.088855 |
| C24 | H37 | 1.092871 |
| C24 | H39 | 1.093174 |
| C25 | H42 | 1.087164 |
| C25 | H40 | 1.090193 |
| C25 | H41 | 1.090479 |
| C26 | H44 | 1.087206 |
| C26 | H45 | 1.090465 |
| C26 | H43 | 1.090337 |
Solvation input
| CPCM Dielectric | -0.03365759Eh |
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 | -1274.93757719 | Eh |
| Nuclear Repulsion | 2412.16278306 | Eh |
| Electronic Energy | -3687.10036026 | Eh |
| One Electron Energy | -6535.89423938 | Eh |
| Two Electron Energy | 2848.79387912 | Eh |
| Potential Energy | -2544.70424126 | Eh |
| Kinetic Energy | 1269.76666406 | Eh |
| Virial Ratio | 2.00407233 | |
| Dispersion correction | -0.021703949 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.88247 | 9.44558 | 0.56311 |
| y | 6.37775 | -6.44009 | -0.06234 |
| z | -3.26860 | 1.75644 | -1.51216 |
| μ [Debye] | 4.10452 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93757719 | Eh |
| Final Single Point Energy | -1274.95928114 | |
| CPCM Dielectric | -0.03365759 | Eh |
| Nuclear Repulsion | 2412.16278306 | Eh |
| Dispersion correction | -0.021703949 | Eh |
Report data
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