GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429370 |
| 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 | 1.347114 |
| O1 | C12 | 1.377603 |
| O2 | C17 | 1.320473 |
| O2 | C23 | 1.430722 |
| O3 | C17 | 1.207344 |
| O4 | C24 | 1.414761 |
| O4 | N7 | 1.366551 |
| O5 | C20 | 1.324295 |
| O5 | C25 | 1.424222 |
| O6 | C21 | 1.324207 |
| O6 | C26 | 1.424569 |
| N7 | C14 | 1.274828 |
| N8 | C20 | 1.327167 |
| N8 | C19 | 1.314660 |
| N9 | C19 | 1.311840 |
| N9 | C21 | 1.327745 |
| C10 | C11 | 1.402575 |
| C10 | C14 | 1.482403 |
| C10 | C13 | 1.390531 |
| C11 | C17 | 1.488000 |
| C11 | C12 | 1.392237 |
| C12 | C15 | 1.382513 |
| C13 | C16 | 1.385918 |
| C13 | H27 | 1.081143 |
| C14 | C18 | 1.497244 |
| C15 | H28 | 1.081784 |
| C15 | C16 | 1.383870 |
| C16 | H29 | 1.081347 |
| C18 | H31 | 1.087445 |
| C18 | H32 | 1.091933 |
| C18 | H30 | 1.090396 |
| C20 | C22 | 1.388454 |
| C21 | C22 | 1.385727 |
| C22 | H33 | 1.080173 |
| C23 | H35 | 1.088968 |
| C23 | H34 | 1.089140 |
| C23 | H36 | 1.085270 |
| C24 | H37 | 1.087931 |
| C24 | H39 | 1.091906 |
| C24 | H38 | 1.091522 |
| C25 | H42 | 1.089568 |
| C25 | H40 | 1.086493 |
| C25 | H41 | 1.089706 |
| C26 | H44 | 1.086357 |
| C26 | H45 | 1.089966 |
| C26 | H43 | 1.089461 |
Solvation input
| CPCM Dielectric | -0.04066280Eh |
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 | -1274.93355888 | Eh |
| Nuclear Repulsion | 2422.38540495 | Eh |
| Electronic Energy | -3697.31896383 | Eh |
| One Electron Energy | -6557.27289580 | Eh |
| Two Electron Energy | 2859.95393197 | Eh |
| Potential Energy | -2544.67834378 | Eh |
| Kinetic Energy | 1269.74478490 | Eh |
| Virial Ratio | 2.00408647 | |
| Dispersion correction | -0.021798481 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.95219 | 10.04489 | -0.90730 |
| y | 9.30173 | -8.98933 | 0.31240 |
| z | 5.56865 | -4.52423 | 1.04442 |
| μ [Debye] | 3.60505 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93355888 | Eh |
| Final Single Point Energy | -1274.95535736 | |
| CPCM Dielectric | -0.0406628 | Eh |
| Nuclear Repulsion | 2422.38540495 | Eh |
| Dispersion correction | -0.021798481 | Eh |
Report data
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