GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429254 |
| 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 | 1.346960 |
| O1 | C12 | 1.377419 |
| O2 | C17 | 1.320363 |
| O2 | C23 | 1.430831 |
| O3 | C17 | 1.207496 |
| O4 | C24 | 1.415239 |
| O4 | N7 | 1.366319 |
| O5 | C20 | 1.324246 |
| O5 | C25 | 1.424530 |
| O6 | C21 | 1.324445 |
| O6 | C26 | 1.425215 |
| N7 | C14 | 1.274909 |
| N8 | C20 | 1.327241 |
| N8 | C19 | 1.314689 |
| N9 | C19 | 1.311800 |
| N9 | C21 | 1.327877 |
| C10 | C11 | 1.402610 |
| C10 | C14 | 1.482594 |
| C10 | C13 | 1.390579 |
| C11 | C17 | 1.487929 |
| C11 | C12 | 1.392414 |
| C12 | C15 | 1.382541 |
| C13 | C16 | 1.386052 |
| C13 | H27 | 1.081103 |
| C14 | C18 | 1.497229 |
| C15 | H28 | 1.081885 |
| C15 | C16 | 1.383938 |
| C16 | H29 | 1.081411 |
| C18 | H32 | 1.087771 |
| C18 | H30 | 1.092181 |
| C18 | H31 | 1.090771 |
| C20 | C22 | 1.388635 |
| C21 | C22 | 1.385963 |
| C22 | H33 | 1.080193 |
| C23 | H35 | 1.089548 |
| C23 | H34 | 1.089614 |
| C23 | H36 | 1.085630 |
| C24 | H38 | 1.088443 |
| C24 | H37 | 1.092271 |
| C24 | H39 | 1.092345 |
| C25 | H41 | 1.089725 |
| C25 | H42 | 1.086638 |
| C25 | H40 | 1.089752 |
| C26 | H45 | 1.086686 |
| C26 | H43 | 1.090018 |
| C26 | H44 | 1.089748 |
Solvation input
| CPCM Dielectric | -0.04073153Eh |
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 | -1274.93359147 | Eh |
| Nuclear Repulsion | 2421.60362799 | Eh |
| Electronic Energy | -3696.53721946 | Eh |
| One Electron Energy | -6555.71922274 | Eh |
| Two Electron Energy | 2859.18200328 | Eh |
| Potential Energy | -2544.66464011 | Eh |
| Kinetic Energy | 1269.73104864 | Eh |
| Virial Ratio | 2.00409736 | |
| Dispersion correction | -0.021779308 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.97014 | 10.06030 | -0.90983 |
| y | 9.30094 | -8.98645 | 0.31449 |
| z | 5.54332 | -4.49643 | 1.04689 |
| μ [Debye] | 3.61497 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93359147 | Eh |
| Final Single Point Energy | -1274.95537078 | |
| CPCM Dielectric | -0.04073153 | Eh |
| Nuclear Repulsion | 2421.60362799 | Eh |
| Dispersion correction | -0.021779308 | Eh |
Report data
This HTML file
