GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF40_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429454 |
| 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 | 1.341621 |
| O1 | C12 | 1.373905 |
| O2 | C17 | 1.328481 |
| O2 | C23 | 1.419013 |
| O3 | C17 | 1.196725 |
| O4 | N7 | 1.354874 |
| O4 | C24 | 1.409372 |
| O5 | C25 | 1.418328 |
| O5 | C20 | 1.324233 |
| O6 | C21 | 1.323258 |
| O6 | C26 | 1.419749 |
| N7 | C14 | 1.271970 |
| N8 | C19 | 1.314742 |
| N8 | C20 | 1.324264 |
| N9 | C21 | 1.324810 |
| N9 | C19 | 1.312198 |
| C10 | C13 | 1.391795 |
| C10 | C11 | 1.398790 |
| C10 | C14 | 1.476428 |
| C11 | C17 | 1.498657 |
| C11 | C12 | 1.385166 |
| C12 | C15 | 1.383336 |
| C13 | H27 | 1.081875 |
| C13 | C16 | 1.385507 |
| C14 | C18 | 1.498540 |
| C15 | H28 | 1.081496 |
| C15 | C16 | 1.382470 |
| C16 | H29 | 1.081604 |
| C18 | H32 | 1.092380 |
| C18 | H31 | 1.087529 |
| C18 | H30 | 1.088070 |
| C20 | C22 | 1.390096 |
| C21 | C22 | 1.387270 |
| C22 | H33 | 1.079036 |
| C23 | H34 | 1.090166 |
| C23 | H36 | 1.090776 |
| C23 | H35 | 1.086722 |
| C24 | H39 | 1.092482 |
| C24 | H38 | 1.088627 |
| C24 | H37 | 1.092955 |
| C25 | H41 | 1.087011 |
| C25 | H42 | 1.090325 |
| C25 | H40 | 1.090195 |
| C26 | H45 | 1.090332 |
| C26 | H43 | 1.086945 |
| C26 | H44 | 1.090260 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91733815 | Eh |
| Nuclear Repulsion | 2460.84648682 | Eh |
| Electronic Energy | -3735.76382497 | Eh |
| One Electron Energy | -6632.34294829 | Eh |
| Two Electron Energy | 2896.57912332 | Eh |
| Potential Energy | -2544.76724542 | Eh |
| Kinetic Energy | 1269.84990727 | Eh |
| Virial Ratio | 2.00399057 | |
| Dispersion correction | -0.022618729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.02928 | 7.20771 | 0.17843 |
| y | 7.18015 | -7.15429 | 0.02586 |
| z | 6.16299 | -5.22778 | 0.93521 |
| μ [Debye] | 2.42088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91733815 | Eh |
| Final Single Point Energy | -1274.93995688 | |
| Nuclear Repulsion | 2460.84648682 | Eh |
| Dispersion correction | -0.022618729 | Eh |
Report data
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