GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429419 |
| 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 | 1.344628 |
| O1 | C12 | 1.377285 |
| O2 | C17 | 1.319498 |
| O2 | C23 | 1.427924 |
| O3 | C17 | 1.203461 |
| O4 | N7 | 1.355927 |
| O4 | C24 | 1.415557 |
| O5 | C25 | 1.424185 |
| O5 | C20 | 1.321855 |
| O6 | C21 | 1.321757 |
| O6 | C26 | 1.424465 |
| N7 | C14 | 1.273900 |
| N8 | C19 | 1.314326 |
| N8 | C20 | 1.326495 |
| N9 | C21 | 1.327940 |
| N9 | C19 | 1.311390 |
| C10 | C13 | 1.392325 |
| C10 | C14 | 1.477569 |
| C10 | C11 | 1.401030 |
| C11 | C17 | 1.497084 |
| C11 | C12 | 1.384805 |
| C12 | C15 | 1.383709 |
| C13 | C16 | 1.386639 |
| C13 | H27 | 1.081753 |
| C14 | C18 | 1.495399 |
| C15 | H28 | 1.082256 |
| C15 | C16 | 1.383323 |
| C16 | H29 | 1.081759 |
| C18 | H31 | 1.092552 |
| C18 | H30 | 1.088584 |
| C18 | H32 | 1.087923 |
| C20 | C22 | 1.389527 |
| C21 | C22 | 1.386649 |
| C22 | H33 | 1.080482 |
| C23 | H35 | 1.089273 |
| C23 | H34 | 1.090015 |
| C23 | H36 | 1.086078 |
| C24 | H37 | 1.092273 |
| C24 | H39 | 1.088739 |
| C24 | H38 | 1.092703 |
| C25 | H41 | 1.087199 |
| C25 | H42 | 1.090293 |
| C25 | H40 | 1.090443 |
| C26 | H43 | 1.090586 |
| C26 | H44 | 1.087243 |
| C26 | H45 | 1.090428 |
Solvation input
| CPCM Dielectric | -0.03513933Eh |
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 | -1274.93794079 | Eh |
| Nuclear Repulsion | 2450.61296515 | Eh |
| Electronic Energy | -3725.55090594 | Eh |
| One Electron Energy | -6613.48988679 | Eh |
| Two Electron Energy | 2887.93898085 | Eh |
| Potential Energy | -2544.71739646 | Eh |
| Kinetic Energy | 1269.77945567 | Eh |
| Virial Ratio | 2.00406250 | |
| Dispersion correction | -0.022312211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81346 | 7.25408 | 0.44062 |
| y | 7.09917 | -7.25254 | -0.15337 |
| z | 6.53695 | -5.08910 | 1.44785 |
| μ [Debye] | 3.86648 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93794079 | Eh |
| Final Single Point Energy | -1274.960253 | |
| CPCM Dielectric | -0.03513933 | Eh |
| Nuclear Repulsion | 2450.61296515 | Eh |
| Dispersion correction | -0.022312211 | Eh |
Report data
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