GENERAL INFO
| Title: | pyrisoxazole_RS_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212729 |
| 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 | 1.735715 |
| O2 | C7 | 1.430941 |
| O2 | N3 | 1.413510 |
| N3 | C5 | 1.465249 |
| N3 | C11 | 1.451219 |
| N4 | C19 | 1.327098 |
| N4 | C13 | 1.325231 |
| C5 | C6 | 1.534229 |
| C5 | C8 | 1.524894 |
| C5 | C9 | 1.523041 |
| C6 | C7 | 1.526862 |
| C6 | H21 | 1.091603 |
| C6 | H22 | 1.087669 |
| C7 | C10 | 1.511208 |
| C7 | H23 | 1.095663 |
| C8 | C13 | 1.392249 |
| C8 | C12 | 1.388257 |
| C9 | H26 | 1.090661 |
| C9 | H24 | 1.090091 |
| C9 | H25 | 1.090087 |
| C10 | C15 | 1.392535 |
| C10 | C14 | 1.388939 |
| C11 | H28 | 1.097263 |
| C11 | H29 | 1.089814 |
| C11 | H27 | 1.089247 |
| C12 | C16 | 1.385987 |
| C12 | H30 | 1.081551 |
| C13 | H31 | 1.085352 |
| C14 | C17 | 1.387972 |
| C14 | H32 | 1.080057 |
| C15 | C18 | 1.385130 |
| C15 | H33 | 1.084082 |
| C16 | C19 | 1.384339 |
| C16 | H34 | 1.081843 |
| C17 | C20 | 1.383284 |
| C17 | H35 | 1.081686 |
| C18 | C20 | 1.386125 |
| C18 | H36 | 1.081540 |
| C19 | H37 | 1.084573 |
Solvation input
| CPCM Dielectric | -0.02219654Eh |
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 | -1264.88984653 | Eh |
| Nuclear Repulsion | 1717.77999442 | Eh |
| Electronic Energy | -2982.66984095 | Eh |
| One Electron Energy | -5141.40789179 | Eh |
| Two Electron Energy | 2158.73805084 | Eh |
| Potential Energy | -2525.55076440 | Eh |
| Kinetic Energy | 1260.66091788 | Eh |
| Virial Ratio | 2.00335453 | |
| Dispersion correction | -0.021768960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.97084 | -27.74857 | 2.22226 |
| y | -0.56849 | -0.20813 | -0.77661 |
| z | 3.43973 | -2.96643 | 0.47330 |
| μ [Debye] | 6.10327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.88984653 | Eh |
| Final Single Point Energy | -1264.91161549 | |
| CPCM Dielectric | -0.02219654 | Eh |
| Nuclear Repulsion | 1717.77999442 | Eh |
| Dispersion correction | -0.021768960 | Eh |
Report data
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