GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429341 |
| 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 | 1.341247 |
| O1 | C12 | 1.373352 |
| O2 | C23 | 1.419594 |
| O2 | C17 | 1.328156 |
| O3 | C17 | 1.196568 |
| O4 | C24 | 1.409204 |
| O4 | N7 | 1.355713 |
| O5 | C25 | 1.419390 |
| O5 | C20 | 1.323300 |
| O6 | C21 | 1.324229 |
| O6 | C26 | 1.418227 |
| N7 | C14 | 1.272099 |
| N8 | C19 | 1.312378 |
| N8 | C20 | 1.325371 |
| N9 | C19 | 1.314793 |
| N9 | C21 | 1.323848 |
| C10 | C14 | 1.476200 |
| C10 | C11 | 1.398290 |
| C10 | C13 | 1.391869 |
| C11 | C12 | 1.385498 |
| C11 | C17 | 1.498360 |
| C12 | C15 | 1.383291 |
| C13 | C16 | 1.385472 |
| C13 | H27 | 1.082051 |
| C14 | C18 | 1.498766 |
| C15 | C16 | 1.382637 |
| C15 | H28 | 1.081479 |
| C16 | H29 | 1.081546 |
| C18 | H32 | 1.087487 |
| C18 | H30 | 1.092088 |
| C18 | H31 | 1.088536 |
| C20 | C22 | 1.387348 |
| C21 | C22 | 1.390100 |
| C22 | H33 | 1.079085 |
| C23 | H34 | 1.090065 |
| C23 | H36 | 1.086646 |
| C23 | H35 | 1.090646 |
| C24 | H38 | 1.092750 |
| C24 | H39 | 1.092399 |
| C24 | H37 | 1.088480 |
| C25 | H40 | 1.087022 |
| C25 | H41 | 1.090272 |
| C25 | H42 | 1.090418 |
| C26 | H45 | 1.087048 |
| C26 | H43 | 1.090388 |
| C26 | H44 | 1.090295 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91755172 | Eh |
| Nuclear Repulsion | 2459.38529841 | Eh |
| Electronic Energy | -3734.30285014 | Eh |
| One Electron Energy | -6629.42168122 | Eh |
| Two Electron Energy | 2895.11883108 | Eh |
| Potential Energy | -2544.76648274 | Eh |
| Kinetic Energy | 1269.84893102 | Eh |
| Virial Ratio | 2.00399151 | |
| Dispersion correction | -0.022549702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.67797 | 8.45979 | -0.21818 |
| y | 7.49685 | -7.48559 | 0.01126 |
| z | -2.69286 | 1.77131 | -0.92155 |
| μ [Debye] | 2.40732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91755172 | Eh |
| Final Single Point Energy | -1274.94010143 | |
| Nuclear Repulsion | 2459.38529841 | Eh |
| Dispersion correction | -0.022549702 | Eh |
Report data
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