GENERAL INFO
| Title: | cyproconazole_RS_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210273 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H18ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.733239 |
| O2 | C10 | 1.403641 |
| O2 | H32 | 0.969984 |
| N3 | C12 | 1.444595 |
| N3 | N4 | 1.335436 |
| N3 | C18 | 1.331587 |
| N4 | C20 | 1.310434 |
| N5 | C20 | 1.343922 |
| N5 | C18 | 1.313475 |
| C6 | C9 | 1.520204 |
| C6 | C7 | 1.500185 |
| C6 | C8 | 1.496541 |
| C6 | H21 | 1.085444 |
| C7 | C8 | 1.496465 |
| C7 | H23 | 1.082830 |
| C7 | H22 | 1.082429 |
| C8 | H24 | 1.083206 |
| C8 | H25 | 1.081775 |
| C9 | C10 | 1.551287 |
| C9 | C11 | 1.525139 |
| C9 | H26 | 1.095302 |
| C10 | C12 | 1.545105 |
| C10 | C13 | 1.527509 |
| C11 | H29 | 1.090561 |
| C11 | H28 | 1.090257 |
| C11 | H27 | 1.089653 |
| C12 | H30 | 1.090080 |
| C12 | H31 | 1.088989 |
| C13 | C14 | 1.394206 |
| C13 | C15 | 1.389773 |
| C14 | C16 | 1.384984 |
| C14 | H33 | 1.083431 |
| C15 | C17 | 1.388227 |
| C15 | H34 | 1.081118 |
| C16 | C19 | 1.385877 |
| C16 | H35 | 1.081600 |
| C17 | C19 | 1.383278 |
| C17 | H36 | 1.081754 |
| C18 | H37 | 1.078599 |
| C20 | H38 | 1.078769 |
Solvation input
| CPCM Dielectric | -0.02523939Eh |
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 | -1282.18279428 | Eh |
| Nuclear Repulsion | 1722.61513060 | Eh |
| Electronic Energy | -3004.79792488 | Eh |
| One Electron Energy | -5173.63396555 | Eh |
| Two Electron Energy | 2168.83604066 | Eh |
| Potential Energy | -2560.08043055 | Eh |
| Kinetic Energy | 1277.89763627 | Eh |
| Virial Ratio | 2.00335329 | |
| Dispersion correction | -0.021252752 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.69750 | -31.38694 | 1.31056 |
| y | -5.94048 | 5.60229 | -0.33818 |
| z | 0.96063 | 0.35490 | 1.31554 |
| μ [Debye] | 4.79758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18279428 | Eh |
| Final Single Point Energy | -1282.20404704 | |
| CPCM Dielectric | -0.02523939 | Eh |
| Nuclear Repulsion | 1722.6151306 | Eh |
| Dispersion correction | -0.021252752 | Eh |
Report data
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