GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429350 |
| 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 | 1.338914 |
| O1 | C12 | 1.369221 |
| O2 | C23 | 1.420245 |
| O2 | C17 | 1.326295 |
| O3 | C17 | 1.199380 |
| O4 | N7 | 1.358344 |
| O4 | C24 | 1.407665 |
| O5 | C25 | 1.422618 |
| O5 | C20 | 1.319479 |
| O6 | C21 | 1.324263 |
| O6 | C26 | 1.418039 |
| N7 | C14 | 1.271044 |
| N8 | C19 | 1.312736 |
| N8 | C20 | 1.327543 |
| N9 | C21 | 1.324547 |
| N9 | C19 | 1.315152 |
| C10 | C14 | 1.478447 |
| C10 | C13 | 1.391112 |
| C10 | C11 | 1.398901 |
| C11 | C12 | 1.394729 |
| C11 | C17 | 1.495483 |
| C12 | C15 | 1.384140 |
| C13 | C16 | 1.382890 |
| C13 | H27 | 1.082287 |
| C14 | C18 | 1.498880 |
| C15 | C16 | 1.383087 |
| C15 | H28 | 1.081528 |
| C16 | H29 | 1.081599 |
| C18 | H31 | 1.086931 |
| C18 | H30 | 1.091070 |
| C18 | H32 | 1.090363 |
| C20 | C22 | 1.388040 |
| C21 | C22 | 1.389857 |
| C22 | H33 | 1.079158 |
| C23 | H34 | 1.086217 |
| C23 | H36 | 1.090759 |
| C23 | H35 | 1.090400 |
| C24 | H39 | 1.088652 |
| C24 | H38 | 1.092605 |
| C24 | H37 | 1.092225 |
| C25 | H40 | 1.087020 |
| C25 | H42 | 1.090438 |
| C25 | H41 | 1.088985 |
| C26 | H44 | 1.087061 |
| C26 | H45 | 1.090333 |
| C26 | H43 | 1.090217 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91732193 | Eh |
| Nuclear Repulsion | 2487.31700161 | Eh |
| Electronic Energy | -3762.23432353 | Eh |
| One Electron Energy | -6685.36958154 | Eh |
| Two Electron Energy | 2923.13525801 | Eh |
| Potential Energy | -2544.75839713 | Eh |
| Kinetic Energy | 1269.84107520 | Eh |
| Virial Ratio | 2.00399754 | |
| Dispersion correction | -0.023626535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.66380 | 8.42232 | -0.24148 |
| y | 7.56956 | -7.68777 | -0.11821 |
| z | -1.10621 | 1.19438 | 0.08818 |
| μ [Debye] | 0.71920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91732193 | Eh |
| Final Single Point Energy | -1274.94094846 | |
| Nuclear Repulsion | 2487.31700161 | Eh |
| Dispersion correction | -0.023626535 | Eh |
Report data
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