GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF54_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429333 |
| 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 | 1.340571 |
| O1 | C12 | 1.373350 |
| O2 | C23 | 1.421558 |
| O2 | C17 | 1.328762 |
| O3 | C17 | 1.199033 |
| O4 | C24 | 1.407773 |
| O4 | N7 | 1.359631 |
| O5 | C20 | 1.323398 |
| O5 | C25 | 1.418703 |
| O6 | C21 | 1.324133 |
| O6 | C26 | 1.418281 |
| N7 | C14 | 1.272187 |
| N8 | C20 | 1.325017 |
| N8 | C19 | 1.313094 |
| N9 | C19 | 1.314844 |
| N9 | C21 | 1.324057 |
| C10 | C11 | 1.399550 |
| C10 | C13 | 1.391038 |
| C10 | C14 | 1.481403 |
| C11 | C12 | 1.389892 |
| C11 | C17 | 1.491822 |
| C12 | C15 | 1.382162 |
| C13 | C16 | 1.384663 |
| C13 | H27 | 1.080730 |
| C14 | C18 | 1.500209 |
| C15 | H28 | 1.081496 |
| C15 | C16 | 1.383269 |
| C16 | H29 | 1.081737 |
| C18 | H30 | 1.089457 |
| C18 | H32 | 1.087673 |
| C18 | H31 | 1.090722 |
| C20 | C22 | 1.387289 |
| C21 | C22 | 1.389783 |
| C22 | H33 | 1.078951 |
| C23 | H35 | 1.089778 |
| C23 | H34 | 1.086289 |
| C23 | H36 | 1.090234 |
| C24 | H37 | 1.092147 |
| C24 | H38 | 1.088434 |
| C24 | H39 | 1.092919 |
| C25 | H42 | 1.086953 |
| C25 | H40 | 1.090231 |
| C25 | H41 | 1.090367 |
| C26 | H44 | 1.086955 |
| C26 | H45 | 1.090459 |
| C26 | H43 | 1.090111 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91783608 | Eh |
| Nuclear Repulsion | 2429.20039523 | Eh |
| Electronic Energy | -3704.11823132 | Eh |
| One Electron Energy | -6568.72526450 | Eh |
| Two Electron Energy | 2864.60703318 | Eh |
| Potential Energy | -2544.76328025 | Eh |
| Kinetic Energy | 1269.84544417 | Eh |
| Virial Ratio | 2.00399450 | |
| Dispersion correction | -0.022230303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.74663 | 8.99307 | 0.24644 |
| y | 6.76506 | -6.74945 | 0.01561 |
| z | -3.27720 | 2.37935 | -0.89784 |
| μ [Debye] | 2.36688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91783608 | Eh |
| Final Single Point Energy | -1274.94006638 | |
| Nuclear Repulsion | 2429.20039523 | Eh |
| Dispersion correction | -0.022230303 | Eh |
Report data
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