GENERAL INFO
| Title: | pyrisoxazole_RR_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212797 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C16H17ClN2O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C20 | 1.734033 |
| O2 | C7 | 1.431439 |
| O2 | N3 | 1.407944 |
| N3 | C5 | 1.465118 |
| N3 | C11 | 1.452396 |
| N4 | C13 | 1.328440 |
| N4 | C19 | 1.325871 |
| C5 | C6 | 1.537865 |
| C5 | C9 | 1.523792 |
| C5 | C8 | 1.523764 |
| C6 | C7 | 1.530063 |
| C6 | H21 | 1.092025 |
| C6 | H22 | 1.088071 |
| C7 | C10 | 1.509613 |
| C7 | H23 | 1.095498 |
| C8 | C13 | 1.391871 |
| C8 | C12 | 1.390382 |
| C9 | H24 | 1.090868 |
| C9 | H25 | 1.089965 |
| C9 | H26 | 1.089890 |
| C10 | C14 | 1.393340 |
| C10 | C15 | 1.390131 |
| C11 | H29 | 1.096441 |
| C11 | H27 | 1.088965 |
| C11 | H28 | 1.088809 |
| C12 | C16 | 1.384802 |
| C12 | H30 | 1.083445 |
| C13 | H31 | 1.082597 |
| C14 | C17 | 1.385505 |
| C14 | H32 | 1.083522 |
| C15 | C18 | 1.388388 |
| C15 | H33 | 1.081208 |
| C16 | C19 | 1.385189 |
| C16 | H34 | 1.081381 |
| C17 | C20 | 1.386114 |
| C17 | H35 | 1.081668 |
| C18 | C20 | 1.383914 |
| C18 | H36 | 1.081683 |
| C19 | H37 | 1.084409 |
Solvation input
| CPCM Dielectric | -0.02383058Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1264.89137624 | Eh |
| Nuclear Repulsion | 1628.87305686 | Eh |
| Electronic Energy | -2893.76443310 | Eh |
| One Electron Energy | -4963.03834921 | Eh |
| Two Electron Energy | 2069.27391610 | Eh |
| Potential Energy | -2525.54101370 | Eh |
| Kinetic Energy | 1260.64963746 | Eh |
| Virial Ratio | 2.00336472 | |
| Dispersion correction | -0.019068802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.47739 | -22.39739 | 0.08000 |
| y | 3.91331 | -4.89833 | -0.98502 |
| z | -10.45377 | 8.22815 | -2.22563 |
| μ [Debye] | 6.18972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89137624 | Eh |
| Final Single Point Energy | -1264.91044504 | |
| CPCM Dielectric | -0.02383058 | Eh |
| Nuclear Repulsion | 1628.87305686 | Eh |
| Dispersion correction | -0.019068802 | Eh |
Report data
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