GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429251 |
| 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 | 1.346929 |
| O1 | C12 | 1.377743 |
| O2 | C23 | 1.428618 |
| O2 | C17 | 1.317854 |
| O3 | C17 | 1.207842 |
| O4 | N7 | 1.360510 |
| O4 | C24 | 1.416833 |
| O5 | C20 | 1.323115 |
| O5 | C25 | 1.426151 |
| O6 | C26 | 1.425315 |
| O6 | C21 | 1.323297 |
| N7 | C14 | 1.275259 |
| N8 | C19 | 1.311505 |
| N8 | C20 | 1.329361 |
| N9 | C19 | 1.314113 |
| N9 | C21 | 1.327200 |
| C10 | C13 | 1.392575 |
| C10 | C11 | 1.399459 |
| C10 | C14 | 1.477189 |
| C11 | C17 | 1.492738 |
| C11 | C12 | 1.393785 |
| C12 | C15 | 1.382443 |
| C13 | C16 | 1.383929 |
| C13 | H27 | 1.081837 |
| C14 | C18 | 1.494265 |
| C15 | C16 | 1.385347 |
| C15 | H28 | 1.081869 |
| C16 | H29 | 1.081281 |
| C18 | H32 | 1.086746 |
| C18 | H31 | 1.091888 |
| C18 | H30 | 1.089877 |
| C20 | C22 | 1.385965 |
| C21 | C22 | 1.389103 |
| C22 | H33 | 1.080260 |
| C23 | H34 | 1.090187 |
| C23 | H35 | 1.090600 |
| C23 | H36 | 1.085671 |
| C24 | H39 | 1.091877 |
| C24 | H38 | 1.088067 |
| C24 | H37 | 1.092630 |
| C25 | H40 | 1.089049 |
| C25 | H41 | 1.089629 |
| C25 | H42 | 1.086543 |
| C26 | H45 | 1.086570 |
| C26 | H43 | 1.089626 |
| C26 | H44 | 1.089630 |
Solvation input
| CPCM Dielectric | -0.04440388Eh |
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 | -1274.93271512 | Eh |
| Nuclear Repulsion | 2495.07309933 | Eh |
| Electronic Energy | -3770.00581445 | Eh |
| One Electron Energy | -6702.75681689 | Eh |
| Two Electron Energy | 2932.75100244 | Eh |
| Potential Energy | -2544.68585712 | Eh |
| Kinetic Energy | 1269.75314200 | Eh |
| Virial Ratio | 2.00407920 | |
| Dispersion correction | -0.024162301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.18755 | 9.05183 | -1.13572 |
| y | 8.48789 | -8.66215 | -0.17426 |
| z | -5.28340 | 3.33836 | -1.94504 |
| μ [Debye] | 5.74210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93271512 | Eh |
| Final Single Point Energy | -1274.95687742 | |
| CPCM Dielectric | -0.04440388 | Eh |
| Nuclear Repulsion | 2495.07309933 | Eh |
| Dispersion correction | -0.024162301 | Eh |
Report data
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