GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF60_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429329 |
| 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 | 1.341043 |
| O1 | C12 | 1.373766 |
| O2 | C23 | 1.421372 |
| O2 | C17 | 1.329000 |
| O3 | C17 | 1.198593 |
| O4 | C24 | 1.408056 |
| O4 | N7 | 1.359851 |
| O5 | C20 | 1.323385 |
| O5 | C25 | 1.418963 |
| O6 | C21 | 1.324193 |
| O6 | C26 | 1.418157 |
| N7 | C14 | 1.272077 |
| N8 | C20 | 1.324586 |
| N8 | C19 | 1.312731 |
| N9 | C19 | 1.314671 |
| N9 | C21 | 1.324257 |
| C10 | C11 | 1.399236 |
| C10 | C13 | 1.391008 |
| C10 | C14 | 1.481440 |
| C11 | C12 | 1.390205 |
| C11 | C17 | 1.491997 |
| C12 | C15 | 1.381896 |
| C13 | C16 | 1.384680 |
| C13 | H27 | 1.080773 |
| C14 | C18 | 1.500152 |
| C15 | H28 | 1.081493 |
| C15 | C16 | 1.383464 |
| C16 | H29 | 1.081753 |
| C18 | H31 | 1.089701 |
| C18 | H30 | 1.087895 |
| C18 | H32 | 1.090841 |
| C20 | C22 | 1.387379 |
| C21 | C22 | 1.389902 |
| C22 | H33 | 1.078984 |
| C23 | H35 | 1.089856 |
| C23 | H34 | 1.086410 |
| C23 | H36 | 1.090126 |
| C24 | H37 | 1.092342 |
| C24 | H38 | 1.088619 |
| C24 | H39 | 1.092977 |
| C25 | H40 | 1.086922 |
| C25 | H41 | 1.090238 |
| C25 | H42 | 1.090425 |
| C26 | H44 | 1.087001 |
| C26 | H45 | 1.090510 |
| C26 | H43 | 1.090153 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91758908 | Eh |
| Nuclear Repulsion | 2434.13050346 | Eh |
| Electronic Energy | -3709.04809254 | Eh |
| One Electron Energy | -6578.57557743 | Eh |
| Two Electron Energy | 2869.52748489 | Eh |
| Potential Energy | -2544.76466732 | Eh |
| Kinetic Energy | 1269.84707824 | Eh |
| Virial Ratio | 2.00399301 | |
| Dispersion correction | -0.022452006 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.73410 | 8.97996 | 0.24586 |
| y | 6.83288 | -6.80280 | 0.03008 |
| z | -3.15569 | 2.26972 | -0.88597 |
| μ [Debye] | 2.33831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91758908 | Eh |
| Final Single Point Energy | -1274.94004109 | |
| Nuclear Repulsion | 2434.13050346 | Eh |
| Dispersion correction | -0.022452006 | Eh |
Report data
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