GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429247 |
| 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 | 1.345839 |
| O1 | C12 | 1.377780 |
| O2 | C17 | 1.320735 |
| O2 | C23 | 1.431088 |
| O3 | C17 | 1.207154 |
| O4 | N7 | 1.367005 |
| O4 | C24 | 1.415604 |
| O5 | C20 | 1.324643 |
| O5 | C25 | 1.424671 |
| O6 | C21 | 1.324012 |
| O6 | C26 | 1.424840 |
| N7 | C14 | 1.275046 |
| N8 | C20 | 1.328869 |
| N8 | C19 | 1.311816 |
| N9 | C21 | 1.326357 |
| N9 | C19 | 1.314705 |
| C10 | C11 | 1.401410 |
| C10 | C13 | 1.390493 |
| C10 | C14 | 1.482562 |
| C11 | C17 | 1.488327 |
| C11 | C12 | 1.389599 |
| C12 | C15 | 1.382612 |
| C13 | C16 | 1.386725 |
| C13 | H27 | 1.081109 |
| C14 | C18 | 1.497000 |
| C15 | H28 | 1.081997 |
| C15 | C16 | 1.383636 |
| C16 | H29 | 1.081433 |
| C18 | H30 | 1.090743 |
| C18 | H32 | 1.087388 |
| C18 | H31 | 1.091982 |
| C20 | C22 | 1.385499 |
| C21 | C22 | 1.388672 |
| C22 | H33 | 1.080171 |
| C23 | H36 | 1.089523 |
| C23 | H35 | 1.085622 |
| C23 | H34 | 1.089415 |
| C24 | H38 | 1.092305 |
| C24 | H37 | 1.092272 |
| C24 | H39 | 1.088252 |
| C25 | H42 | 1.086812 |
| C25 | H40 | 1.089693 |
| C25 | H41 | 1.089852 |
| C26 | H44 | 1.089553 |
| C26 | H45 | 1.086641 |
| C26 | H43 | 1.089727 |
Solvation input
| CPCM Dielectric | -0.04119166Eh |
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 | -1274.93454825 | Eh |
| Nuclear Repulsion | 2400.42466517 | Eh |
| Electronic Energy | -3675.35921342 | Eh |
| One Electron Energy | -6513.32722280 | Eh |
| Two Electron Energy | 2837.96800938 | Eh |
| Potential Energy | -2544.66587604 | Eh |
| Kinetic Energy | 1269.73132780 | Eh |
| Virial Ratio | 2.00409789 | |
| Dispersion correction | -0.021285307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.23751 | 12.03080 | -1.20671 |
| y | 6.81153 | -6.96527 | -0.15374 |
| z | -0.23967 | -0.10477 | -0.34444 |
| μ [Debye] | 3.21357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93454825 | Eh |
| Final Single Point Energy | -1274.95583355 | |
| CPCM Dielectric | -0.04119166 | Eh |
| Nuclear Repulsion | 2400.42466517 | Eh |
| Dispersion correction | -0.021285307 | Eh |
Report data
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