GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429351 |
| 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 | 1.344998 |
| O1 | C12 | 1.374811 |
| O2 | C17 | 1.321381 |
| O2 | C23 | 1.430572 |
| O3 | C17 | 1.206757 |
| O4 | C24 | 1.415372 |
| O4 | N7 | 1.366475 |
| O5 | C20 | 1.323955 |
| O5 | C25 | 1.425416 |
| O6 | C21 | 1.324252 |
| O6 | C26 | 1.425498 |
| N7 | C14 | 1.275080 |
| N8 | C20 | 1.326714 |
| N8 | C19 | 1.315296 |
| N9 | C19 | 1.311411 |
| N9 | C21 | 1.329192 |
| C10 | C14 | 1.482692 |
| C10 | C11 | 1.403751 |
| C10 | C13 | 1.389706 |
| C11 | C17 | 1.489063 |
| C11 | C12 | 1.390521 |
| C12 | C15 | 1.384400 |
| C13 | C16 | 1.387154 |
| C13 | H27 | 1.081027 |
| C14 | C18 | 1.496999 |
| C15 | H28 | 1.081962 |
| C15 | C16 | 1.382759 |
| C16 | H29 | 1.081386 |
| C18 | H32 | 1.087540 |
| C18 | H31 | 1.092402 |
| C18 | H30 | 1.090647 |
| C20 | C22 | 1.388914 |
| C21 | C22 | 1.385774 |
| C22 | H33 | 1.080245 |
| C23 | H35 | 1.085691 |
| C23 | H36 | 1.089581 |
| C23 | H34 | 1.089650 |
| C24 | H39 | 1.092148 |
| C24 | H37 | 1.088408 |
| C24 | H38 | 1.092368 |
| C25 | H42 | 1.089648 |
| C25 | H40 | 1.086616 |
| C25 | H41 | 1.089710 |
| C26 | H43 | 1.086684 |
| C26 | H44 | 1.089731 |
| C26 | H45 | 1.089933 |
Solvation input
| CPCM Dielectric | -0.04320371Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93319714 | Eh |
| Nuclear Repulsion | 2396.74523821 | Eh |
| Electronic Energy | -3671.67843535 | Eh |
| One Electron Energy | -6505.52884937 | Eh |
| Two Electron Energy | 2833.85041401 | Eh |
| Potential Energy | -2544.66084265 | Eh |
| Kinetic Energy | 1269.72764550 | Eh |
| Virial Ratio | 2.00409974 | |
| Dispersion correction | -0.021065647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.74654 | 10.32391 | -0.42263 |
| y | 8.46034 | -8.15098 | 0.30936 |
| z | 6.91431 | -5.47622 | 1.43808 |
| μ [Debye] | 3.89019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93319714 | Eh |
| Final Single Point Energy | -1274.95426279 | |
| CPCM Dielectric | -0.04320371 | Eh |
| Nuclear Repulsion | 2396.74523821 | Eh |
| Dispersion correction | -0.021065647 | Eh |
Report data
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