GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429459 |
| 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 | 1.340291 |
| O1 | C12 | 1.371240 |
| O2 | C17 | 1.325135 |
| O2 | C23 | 1.419748 |
| O3 | C17 | 1.199509 |
| O4 | N7 | 1.357231 |
| O4 | C24 | 1.408355 |
| O5 | C20 | 1.324143 |
| O5 | C25 | 1.417810 |
| O6 | C21 | 1.320228 |
| O6 | C26 | 1.422433 |
| N7 | C14 | 1.271519 |
| N8 | C19 | 1.314979 |
| N8 | C20 | 1.324527 |
| N9 | C19 | 1.312211 |
| N9 | C21 | 1.327059 |
| C10 | C11 | 1.398388 |
| C10 | C13 | 1.391901 |
| C10 | C14 | 1.477463 |
| C11 | C17 | 1.496625 |
| C11 | C12 | 1.391076 |
| C12 | C15 | 1.383728 |
| C13 | C16 | 1.383196 |
| C13 | H27 | 1.082175 |
| C14 | C18 | 1.499000 |
| C15 | H28 | 1.081650 |
| C15 | C16 | 1.383336 |
| C16 | H29 | 1.081653 |
| C18 | H31 | 1.087205 |
| C18 | H32 | 1.089637 |
| C18 | H30 | 1.091828 |
| C20 | C22 | 1.389662 |
| C21 | C22 | 1.387766 |
| C22 | H33 | 1.079098 |
| C23 | H36 | 1.086301 |
| C23 | H34 | 1.090716 |
| C23 | H35 | 1.090481 |
| C24 | H38 | 1.092415 |
| C24 | H39 | 1.093056 |
| C24 | H37 | 1.088608 |
| C25 | H40 | 1.087273 |
| C25 | H41 | 1.090420 |
| C25 | H42 | 1.090638 |
| C26 | H43 | 1.090414 |
| C26 | H44 | 1.089818 |
| C26 | H45 | 1.087104 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91749795 | Eh |
| Nuclear Repulsion | 2469.52235657 | Eh |
| Electronic Energy | -3744.43985452 | Eh |
| One Electron Energy | -6649.86341181 | Eh |
| Two Electron Energy | 2905.42355728 | Eh |
| Potential Energy | -2544.75409412 | Eh |
| Kinetic Energy | 1269.83659617 | Eh |
| Virial Ratio | 2.00400122 | |
| Dispersion correction | -0.022870903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.99840 | 10.60715 | -0.39125 |
| y | 2.96869 | -3.08026 | -0.11157 |
| z | -3.72029 | 3.96332 | 0.24303 |
| μ [Debye] | 1.20458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91749795 | Eh |
| Final Single Point Energy | -1274.94036885 | |
| Nuclear Repulsion | 2469.52235657 | Eh |
| Dispersion correction | -0.022870903 | Eh |
Report data
This HTML file
