GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429253 |
| 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 | 1.346437 |
| O1 | C12 | 1.378519 |
| O2 | C23 | 1.428688 |
| O2 | C17 | 1.318197 |
| O3 | C17 | 1.207706 |
| O4 | C24 | 1.416894 |
| O4 | N7 | 1.360162 |
| O5 | C25 | 1.425381 |
| O5 | C20 | 1.323400 |
| O6 | C26 | 1.426270 |
| O6 | C21 | 1.323324 |
| N7 | C14 | 1.275417 |
| N8 | C20 | 1.327167 |
| N8 | C19 | 1.314237 |
| N9 | C21 | 1.329311 |
| N9 | C19 | 1.311273 |
| C10 | C11 | 1.399766 |
| C10 | C14 | 1.476803 |
| C10 | C13 | 1.393119 |
| C11 | C12 | 1.392368 |
| C11 | C17 | 1.493015 |
| C12 | C15 | 1.382175 |
| C13 | H27 | 1.081750 |
| C13 | C16 | 1.384115 |
| C14 | C18 | 1.494376 |
| C15 | C16 | 1.385378 |
| C15 | H28 | 1.081882 |
| C16 | H29 | 1.081312 |
| C18 | H32 | 1.089662 |
| C18 | H31 | 1.091907 |
| C18 | H30 | 1.086714 |
| C20 | C22 | 1.389169 |
| C21 | C22 | 1.385880 |
| C22 | H33 | 1.080225 |
| C23 | H36 | 1.085672 |
| C23 | H35 | 1.090071 |
| C23 | H34 | 1.090503 |
| C24 | H37 | 1.088117 |
| C24 | H38 | 1.092683 |
| C24 | H39 | 1.091871 |
| C25 | H40 | 1.089553 |
| C25 | H41 | 1.089642 |
| C25 | H42 | 1.086571 |
| C26 | H44 | 1.086467 |
| C26 | H45 | 1.089308 |
| C26 | H43 | 1.089631 |
Solvation input
| CPCM Dielectric | -0.04468708Eh |
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 | -1274.93303084 | Eh |
| Nuclear Repulsion | 2486.08029383 | Eh |
| Electronic Energy | -3761.01332467 | Eh |
| One Electron Energy | -6684.74172934 | Eh |
| Two Electron Energy | 2923.72840467 | Eh |
| Potential Energy | -2544.68552449 | Eh |
| Kinetic Energy | 1269.75249365 | Eh |
| Virial Ratio | 2.00407996 | |
| Dispersion correction | -0.023798297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.94910 | 6.89800 | -0.05110 |
| y | 9.38021 | -9.23004 | 0.15016 |
| z | 7.93095 | -5.66169 | 2.26926 |
| μ [Debye] | 5.78207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93303084 | Eh |
| Final Single Point Energy | -1274.95682914 | |
| CPCM Dielectric | -0.04468708 | Eh |
| Nuclear Repulsion | 2486.08029383 | Eh |
| Dispersion correction | -0.023798297 | Eh |
Report data
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