GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429463 |
| 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 | 1.338943 |
| O1 | C12 | 1.368124 |
| O2 | C23 | 1.418713 |
| O2 | C17 | 1.331699 |
| O3 | C17 | 1.197476 |
| O4 | N7 | 1.357964 |
| O4 | C24 | 1.409204 |
| O5 | C25 | 1.419992 |
| O5 | C20 | 1.323446 |
| O6 | C21 | 1.323132 |
| O6 | C26 | 1.419052 |
| N7 | C14 | 1.271464 |
| N8 | C19 | 1.314109 |
| N8 | C20 | 1.326445 |
| N9 | C21 | 1.323451 |
| N9 | C19 | 1.313599 |
| C10 | C13 | 1.392625 |
| C10 | C11 | 1.398078 |
| C10 | C14 | 1.477448 |
| C11 | C17 | 1.493985 |
| C11 | C12 | 1.393499 |
| C12 | C15 | 1.383099 |
| C13 | C16 | 1.382455 |
| C13 | H27 | 1.082186 |
| C14 | C18 | 1.499284 |
| C15 | C16 | 1.383648 |
| C15 | H28 | 1.081512 |
| C16 | H29 | 1.081568 |
| C18 | H32 | 1.090474 |
| C18 | H31 | 1.087242 |
| C18 | H30 | 1.091669 |
| C20 | C22 | 1.386188 |
| C21 | C22 | 1.391270 |
| C22 | H33 | 1.079152 |
| C23 | H36 | 1.090574 |
| C23 | H35 | 1.086834 |
| C23 | H34 | 1.091065 |
| C24 | H39 | 1.093134 |
| C24 | H37 | 1.088751 |
| C24 | H38 | 1.092122 |
| C25 | H42 | 1.087263 |
| C25 | H41 | 1.090679 |
| C25 | H40 | 1.089356 |
| C26 | H45 | 1.087043 |
| C26 | H43 | 1.090091 |
| C26 | H44 | 1.090248 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91654139 | Eh |
| Nuclear Repulsion | 2483.82593568 | Eh |
| Electronic Energy | -3758.74247707 | Eh |
| One Electron Energy | -6678.31290596 | Eh |
| Two Electron Energy | 2919.57042889 | Eh |
| Potential Energy | -2544.75965664 | Eh |
| Kinetic Energy | 1269.84311525 | Eh |
| Virial Ratio | 2.00399532 | |
| Dispersion correction | -0.023588855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.02295 | 10.21062 | -0.81234 |
| y | 7.84963 | -7.93536 | -0.08573 |
| z | -5.17538 | 4.16641 | -1.00897 |
| μ [Debye] | 3.29971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91654139 | Eh |
| Final Single Point Energy | -1274.94013024 | |
| Nuclear Repulsion | 2483.82593568 | Eh |
| Dispersion correction | -0.023588855 | Eh |
Report data
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