GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429444 |
| 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 | 1.339134 |
| O1 | C12 | 1.368198 |
| O2 | C23 | 1.418407 |
| O2 | C17 | 1.331794 |
| O3 | C17 | 1.197553 |
| O4 | N7 | 1.358109 |
| O4 | C24 | 1.409084 |
| O5 | C25 | 1.419915 |
| O5 | C20 | 1.323407 |
| O6 | C21 | 1.323184 |
| O6 | C26 | 1.419104 |
| N7 | C14 | 1.271426 |
| N8 | C19 | 1.314222 |
| N8 | C20 | 1.326513 |
| N9 | C21 | 1.323497 |
| N9 | C19 | 1.313614 |
| C10 | C13 | 1.392478 |
| C10 | C11 | 1.398251 |
| C10 | C14 | 1.477412 |
| C11 | C17 | 1.493915 |
| C11 | C12 | 1.393651 |
| C12 | C15 | 1.383349 |
| C13 | C16 | 1.382468 |
| C13 | H27 | 1.082131 |
| C14 | C18 | 1.499308 |
| C15 | C16 | 1.383643 |
| C15 | H28 | 1.081553 |
| C16 | H29 | 1.081573 |
| C18 | H30 | 1.089961 |
| C18 | H32 | 1.086936 |
| C18 | H31 | 1.091430 |
| C20 | C22 | 1.386221 |
| C21 | C22 | 1.391132 |
| C22 | H33 | 1.079130 |
| C23 | H36 | 1.090628 |
| C23 | H35 | 1.086824 |
| C23 | H34 | 1.091107 |
| C24 | H39 | 1.093115 |
| C24 | H37 | 1.088571 |
| C24 | H38 | 1.092049 |
| C25 | H42 | 1.087284 |
| C25 | H41 | 1.090741 |
| C25 | H40 | 1.089390 |
| C26 | H45 | 1.087039 |
| C26 | H43 | 1.090091 |
| C26 | H44 | 1.090237 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91648278 | Eh |
| Nuclear Repulsion | 2485.11675747 | Eh |
| Electronic Energy | -3760.03324025 | Eh |
| One Electron Energy | -6680.89935599 | Eh |
| Two Electron Energy | 2920.86611574 | Eh |
| Potential Energy | -2544.75934774 | Eh |
| Kinetic Energy | 1269.84286496 | Eh |
| Virial Ratio | 2.00399547 | |
| Dispersion correction | -0.023634104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.96177 | 10.14988 | -0.81189 |
| y | 7.89686 | -7.97804 | -0.08118 |
| z | -5.22030 | 4.21500 | -1.00530 |
| μ [Debye] | 3.29100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91648278 | Eh |
| Final Single Point Energy | -1274.94011688 | |
| Nuclear Repulsion | 2485.11675747 | Eh |
| Dispersion correction | -0.023634104 | Eh |
Report data
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