GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429365 |
| 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 | 1.346116 |
| O1 | C12 | 1.377909 |
| O2 | C23 | 1.432355 |
| O2 | C17 | 1.317066 |
| O3 | C17 | 1.207807 |
| O4 | C24 | 1.415491 |
| O4 | N7 | 1.364844 |
| O5 | C25 | 1.425245 |
| O5 | C20 | 1.324041 |
| O6 | C26 | 1.425961 |
| O6 | C21 | 1.323984 |
| N7 | C14 | 1.275006 |
| N8 | C20 | 1.327076 |
| N8 | C19 | 1.314741 |
| N9 | C21 | 1.328759 |
| N9 | C19 | 1.311634 |
| C10 | C14 | 1.481776 |
| C10 | C11 | 1.400478 |
| C10 | C13 | 1.390046 |
| C11 | C12 | 1.389042 |
| C11 | C17 | 1.489874 |
| C12 | C15 | 1.383444 |
| C13 | C16 | 1.387114 |
| C13 | H27 | 1.081145 |
| C14 | C18 | 1.496473 |
| C15 | C16 | 1.383863 |
| C15 | H28 | 1.081833 |
| C16 | H29 | 1.081372 |
| C18 | H31 | 1.092013 |
| C18 | H30 | 1.087496 |
| C18 | H32 | 1.090303 |
| C20 | C22 | 1.388593 |
| C21 | C22 | 1.386059 |
| C22 | H33 | 1.080187 |
| C23 | H35 | 1.089242 |
| C23 | H36 | 1.085550 |
| C23 | H34 | 1.089273 |
| C24 | H38 | 1.088250 |
| C24 | H37 | 1.092063 |
| C24 | H39 | 1.092067 |
| C25 | H41 | 1.086621 |
| C25 | H42 | 1.089664 |
| C25 | H40 | 1.089505 |
| C26 | H45 | 1.086615 |
| C26 | H44 | 1.089595 |
| C26 | H43 | 1.089772 |
Solvation input
| CPCM Dielectric | -0.04095879Eh |
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 | -1274.93402039 | Eh |
| Nuclear Repulsion | 2412.46934575 | Eh |
| Electronic Energy | -3687.40336614 | Eh |
| One Electron Energy | -6536.77081291 | Eh |
| Two Electron Energy | 2849.36744677 | Eh |
| Potential Energy | -2544.67060183 | Eh |
| Kinetic Energy | 1269.73658144 | Eh |
| Virial Ratio | 2.00409332 | |
| Dispersion correction | -0.021733116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.96171 | 8.27724 | 1.31553 |
| y | 7.55934 | -7.27671 | 0.28263 |
| z | 5.12764 | -3.97677 | 1.15087 |
| μ [Debye] | 4.50049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93402039 | Eh |
| Final Single Point Energy | -1274.95575351 | |
| CPCM Dielectric | -0.04095879 | Eh |
| Nuclear Repulsion | 2412.46934575 | Eh |
| Dispersion correction | -0.021733116 | Eh |
Report data
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