GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429279 |
| 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 | 1.343447 |
| O1 | C12 | 1.373107 |
| O2 | C17 | 1.321879 |
| O2 | C23 | 1.428763 |
| O3 | C17 | 1.203975 |
| O4 | C24 | 1.413333 |
| O4 | N7 | 1.363333 |
| O5 | C20 | 1.321887 |
| O5 | C25 | 1.424597 |
| O6 | C21 | 1.321903 |
| O6 | C26 | 1.424201 |
| N7 | C14 | 1.273195 |
| N8 | C20 | 1.327857 |
| N8 | C19 | 1.311193 |
| N9 | C21 | 1.326174 |
| N9 | C19 | 1.314375 |
| C10 | C13 | 1.390657 |
| C10 | C11 | 1.403006 |
| C10 | C14 | 1.483230 |
| C11 | C17 | 1.490333 |
| C11 | C12 | 1.390502 |
| C12 | C15 | 1.384198 |
| C13 | H27 | 1.081433 |
| C13 | C16 | 1.386366 |
| C14 | C18 | 1.497789 |
| C15 | H28 | 1.082144 |
| C15 | C16 | 1.382884 |
| C16 | H29 | 1.081964 |
| C18 | H30 | 1.091021 |
| C18 | H31 | 1.087600 |
| C18 | H32 | 1.092513 |
| C20 | C22 | 1.386598 |
| C21 | C22 | 1.390215 |
| C22 | H33 | 1.080366 |
| C23 | H36 | 1.090183 |
| C23 | H34 | 1.086342 |
| C23 | H35 | 1.090151 |
| C24 | H37 | 1.092656 |
| C24 | H39 | 1.089078 |
| C24 | H38 | 1.092987 |
| C25 | H42 | 1.087153 |
| C25 | H41 | 1.090672 |
| C25 | H40 | 1.090292 |
| C26 | H44 | 1.087194 |
| C26 | H45 | 1.090323 |
| C26 | H43 | 1.090323 |
Solvation input
| CPCM Dielectric | -0.03551070Eh |
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 | -1274.93668867 | Eh |
| Nuclear Repulsion | 2403.57970454 | Eh |
| Electronic Energy | -3678.51639320 | Eh |
| One Electron Energy | -6518.92081191 | Eh |
| Two Electron Energy | 2840.40441871 | Eh |
| Potential Energy | -2544.69602031 | Eh |
| Kinetic Energy | 1269.75933164 | Eh |
| Virial Ratio | 2.00407743 | |
| Dispersion correction | -0.021214809 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.71272 | 11.77370 | -0.93903 |
| y | 7.98673 | -7.75759 | 0.22914 |
| z | -2.42734 | 1.34209 | -1.08525 |
| μ [Debye] | 3.69395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93668867 | Eh |
| Final Single Point Energy | -1274.95790348 | |
| CPCM Dielectric | -0.0355107 | Eh |
| Nuclear Repulsion | 2403.57970454 | Eh |
| Dispersion correction | -0.021214809 | Eh |
Report data
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