GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429344 |
| 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 | 1.338854 |
| O1 | C12 | 1.368916 |
| O2 | C23 | 1.422031 |
| O2 | C17 | 1.326769 |
| O3 | C17 | 1.201697 |
| O4 | C24 | 1.406883 |
| O4 | N7 | 1.361972 |
| O5 | C20 | 1.324035 |
| O5 | C25 | 1.418342 |
| O6 | C21 | 1.319263 |
| O6 | C26 | 1.423656 |
| N7 | C14 | 1.271257 |
| N8 | C20 | 1.324921 |
| N8 | C19 | 1.314600 |
| N9 | C19 | 1.312962 |
| N9 | C21 | 1.327434 |
| C10 | C14 | 1.483689 |
| C10 | C13 | 1.390385 |
| C10 | C11 | 1.400860 |
| C11 | C17 | 1.488992 |
| C11 | C12 | 1.396145 |
| C12 | C15 | 1.383857 |
| C13 | C16 | 1.383443 |
| C13 | H27 | 1.080691 |
| C14 | C18 | 1.500171 |
| C15 | C16 | 1.382922 |
| C15 | H28 | 1.081642 |
| C16 | H29 | 1.081743 |
| C18 | H31 | 1.089030 |
| C18 | H30 | 1.091410 |
| C18 | H32 | 1.087875 |
| C20 | C22 | 1.390136 |
| C21 | C22 | 1.388270 |
| C22 | H33 | 1.079101 |
| C23 | H36 | 1.090655 |
| C23 | H35 | 1.090182 |
| C23 | H34 | 1.086102 |
| C24 | H37 | 1.092581 |
| C24 | H39 | 1.088831 |
| C24 | H38 | 1.093121 |
| C25 | H41 | 1.090236 |
| C25 | H40 | 1.087011 |
| C25 | H42 | 1.090417 |
| C26 | H43 | 1.089354 |
| C26 | H44 | 1.086823 |
| C26 | H45 | 1.090083 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91853993 | Eh |
| Nuclear Repulsion | 2470.75705493 | Eh |
| Electronic Energy | -3745.67559486 | Eh |
| One Electron Energy | -6652.01718299 | Eh |
| Two Electron Energy | 2906.34158812 | Eh |
| Potential Energy | -2544.75177320 | Eh |
| Kinetic Energy | 1269.83323327 | Eh |
| Virial Ratio | 2.00400470 | |
| Dispersion correction | -0.023513832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.69489 | 7.77376 | 0.07888 |
| y | 7.86657 | -8.07499 | -0.20842 |
| z | 3.12649 | -2.87915 | 0.24734 |
| μ [Debye] | 0.84622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91853993 | Eh |
| Final Single Point Energy | -1274.94205376 | |
| Nuclear Repulsion | 2470.75705493 | Eh |
| Dispersion correction | -0.023513832 | Eh |
Report data
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