GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429284 |
| 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 | 1.342004 |
| O1 | C12 | 1.371969 |
| O2 | C23 | 1.429115 |
| O2 | C17 | 1.318639 |
| O3 | C17 | 1.206435 |
| O4 | C24 | 1.413377 |
| O4 | N7 | 1.364656 |
| O5 | C20 | 1.321595 |
| O5 | C25 | 1.424243 |
| O6 | C21 | 1.320333 |
| O6 | C26 | 1.425813 |
| N7 | C14 | 1.272132 |
| N8 | C20 | 1.326808 |
| N8 | C19 | 1.313817 |
| N9 | C19 | 1.311662 |
| N9 | C21 | 1.328641 |
| C10 | C14 | 1.484862 |
| C10 | C13 | 1.390574 |
| C10 | C11 | 1.401766 |
| C11 | C17 | 1.488489 |
| C11 | C12 | 1.396383 |
| C12 | C15 | 1.383428 |
| C13 | C16 | 1.384887 |
| C13 | H27 | 1.081411 |
| C14 | C18 | 1.497748 |
| C15 | C16 | 1.383488 |
| C15 | H28 | 1.082307 |
| C16 | H29 | 1.081822 |
| C18 | H32 | 1.089965 |
| C18 | H31 | 1.092735 |
| C18 | H30 | 1.087841 |
| C20 | C22 | 1.389925 |
| C21 | C22 | 1.387023 |
| C22 | H33 | 1.080439 |
| C23 | H34 | 1.090292 |
| C23 | H36 | 1.090248 |
| C23 | H35 | 1.086309 |
| C24 | H38 | 1.092823 |
| C24 | H37 | 1.088993 |
| C24 | H39 | 1.092955 |
| C25 | H41 | 1.090250 |
| C25 | H40 | 1.087190 |
| C25 | H42 | 1.090453 |
| C26 | H43 | 1.090036 |
| C26 | H44 | 1.087132 |
| C26 | H45 | 1.090271 |
Solvation input
| CPCM Dielectric | -0.03211643Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93713012 | Eh |
| Nuclear Repulsion | 2466.56607753 | Eh |
| Electronic Energy | -3741.50320765 | Eh |
| One Electron Energy | -6645.00137522 | Eh |
| Two Electron Energy | 2903.49816756 | Eh |
| Potential Energy | -2544.70203482 | Eh |
| Kinetic Energy | 1269.76490470 | Eh |
| Virial Ratio | 2.00407337 | |
| Dispersion correction | -0.023377773 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.56243 | 7.80963 | 0.24721 |
| y | 7.74862 | -8.23869 | -0.49007 |
| z | 3.07358 | -2.71459 | 0.35900 |
| μ [Debye] | 1.66707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93713012 | Eh |
| Final Single Point Energy | -1274.96050789 | |
| CPCM Dielectric | -0.03211643 | Eh |
| Nuclear Repulsion | 2466.56607753 | Eh |
| Dispersion correction | -0.023377773 | Eh |
Report data
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