GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF67_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429442 |
| 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 | C12 | 1.372999 |
| O1 | C19 | 1.340222 |
| O2 | C17 | 1.328888 |
| O2 | C23 | 1.421635 |
| O3 | C17 | 1.198950 |
| O4 | C24 | 1.408044 |
| O4 | N7 | 1.360521 |
| O5 | C25 | 1.418445 |
| O5 | C20 | 1.324497 |
| O6 | C21 | 1.323535 |
| O6 | C26 | 1.419010 |
| N7 | C14 | 1.271675 |
| N8 | C19 | 1.314677 |
| N8 | C20 | 1.324035 |
| N9 | C21 | 1.324821 |
| N9 | C19 | 1.312853 |
| C10 | C14 | 1.481765 |
| C10 | C13 | 1.390496 |
| C10 | C11 | 1.399372 |
| C11 | C17 | 1.490919 |
| C11 | C12 | 1.390330 |
| C12 | C15 | 1.382384 |
| C13 | C16 | 1.384898 |
| C13 | H27 | 1.080735 |
| C14 | C18 | 1.500040 |
| C15 | H28 | 1.081499 |
| C15 | C16 | 1.383514 |
| C16 | H29 | 1.081762 |
| C18 | H32 | 1.090472 |
| C18 | H30 | 1.087435 |
| C18 | H31 | 1.089225 |
| C20 | C22 | 1.389966 |
| C21 | C22 | 1.387497 |
| C22 | H33 | 1.078973 |
| C23 | H35 | 1.089529 |
| C23 | H36 | 1.090004 |
| C23 | H34 | 1.086366 |
| C24 | H37 | 1.092381 |
| C24 | H38 | 1.088610 |
| C24 | H39 | 1.093038 |
| C25 | H42 | 1.090282 |
| C25 | H41 | 1.087088 |
| C25 | H40 | 1.090605 |
| C26 | H45 | 1.090425 |
| C26 | H43 | 1.090366 |
| C26 | H44 | 1.086983 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91762989 | Eh |
| Nuclear Repulsion | 2431.85987250 | Eh |
| Electronic Energy | -3706.77750240 | Eh |
| One Electron Energy | -6574.06204159 | Eh |
| Two Electron Energy | 2867.28453920 | Eh |
| Potential Energy | -2544.76532161 | Eh |
| Kinetic Energy | 1269.84769171 | Eh |
| Virial Ratio | 2.00399256 | |
| Dispersion correction | -0.022337993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.08192 | 10.38820 | 0.30628 |
| y | -1.46541 | 0.73902 | -0.72639 |
| z | -5.06233 | 4.64779 | -0.41454 |
| μ [Debye] | 2.26390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91762989 | Eh |
| Final Single Point Energy | -1274.93996789 | |
| Nuclear Repulsion | 2431.8598725 | Eh |
| Dispersion correction | -0.022337993 | Eh |
Report data
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