GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF65_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429443 |
| 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 | 1.340297 |
| O1 | C12 | 1.373542 |
| O2 | C23 | 1.421822 |
| O2 | C17 | 1.328946 |
| O3 | C17 | 1.198818 |
| O4 | N7 | 1.359952 |
| O4 | C24 | 1.408179 |
| O5 | C20 | 1.323528 |
| O5 | C25 | 1.418791 |
| O6 | C26 | 1.418502 |
| O6 | C21 | 1.324186 |
| N7 | C14 | 1.272293 |
| N8 | C19 | 1.313087 |
| N8 | C20 | 1.325129 |
| N9 | C19 | 1.315035 |
| N9 | C21 | 1.324110 |
| C10 | C14 | 1.481639 |
| C10 | C13 | 1.391230 |
| C10 | C11 | 1.399863 |
| C11 | C12 | 1.389678 |
| C11 | C17 | 1.491805 |
| C12 | C15 | 1.382380 |
| C13 | H27 | 1.080628 |
| C13 | C16 | 1.384605 |
| C14 | C18 | 1.500122 |
| C15 | C16 | 1.383002 |
| C15 | H28 | 1.081580 |
| C16 | H29 | 1.081696 |
| C18 | H31 | 1.089420 |
| C18 | H32 | 1.087368 |
| C18 | H30 | 1.090323 |
| C20 | C22 | 1.387071 |
| C21 | C22 | 1.389928 |
| C22 | H33 | 1.078915 |
| C23 | H36 | 1.086213 |
| C23 | H35 | 1.089553 |
| C23 | H34 | 1.089996 |
| C24 | H38 | 1.093013 |
| C24 | H37 | 1.092378 |
| C24 | H39 | 1.088605 |
| C25 | H42 | 1.087094 |
| C25 | H40 | 1.090543 |
| C25 | H41 | 1.090404 |
| C26 | H43 | 1.087002 |
| C26 | H44 | 1.090131 |
| C26 | H45 | 1.090429 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91802444 | Eh |
| Nuclear Repulsion | 2422.24844314 | Eh |
| Electronic Energy | -3697.16646758 | Eh |
| One Electron Energy | -6554.83615090 | Eh |
| Two Electron Energy | 2857.66968332 | Eh |
| Potential Energy | -2544.75743584 | Eh |
| Kinetic Energy | 1269.83941139 | Eh |
| Virial Ratio | 2.00399941 | |
| Dispersion correction | -0.021979429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.90733 | 9.16050 | 0.25317 |
| y | -2.63590 | 1.74657 | -0.88933 |
| z | 6.64540 | -6.56896 | 0.07644 |
| μ [Debye] | 2.35831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91802444 | Eh |
| Final Single Point Energy | -1274.94000387 | |
| Nuclear Repulsion | 2422.24844314 | Eh |
| Dispersion correction | -0.021979429 | Eh |
Report data
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