GENERAL INFO
| Title: | cyproconazole_RR_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210304 |
| 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 | 1.733114 |
| O2 | C10 | 1.408824 |
| O2 | H32 | 0.971241 |
| N3 | C12 | 1.446993 |
| N3 | N4 | 1.335662 |
| N3 | C18 | 1.331948 |
| N4 | C20 | 1.310286 |
| N5 | C20 | 1.343745 |
| N5 | C18 | 1.313469 |
| C6 | C9 | 1.511843 |
| C6 | C7 | 1.500016 |
| C6 | C8 | 1.497691 |
| C6 | H21 | 1.085660 |
| C7 | C8 | 1.496631 |
| C7 | H22 | 1.083620 |
| C7 | H23 | 1.083043 |
| C8 | H25 | 1.083894 |
| C8 | H24 | 1.082606 |
| C9 | C10 | 1.553770 |
| C9 | C11 | 1.526342 |
| C9 | H26 | 1.097919 |
| C10 | C12 | 1.540784 |
| C10 | C13 | 1.524648 |
| C11 | H27 | 1.091535 |
| C11 | H29 | 1.090978 |
| C11 | H28 | 1.088850 |
| C12 | H31 | 1.091757 |
| C12 | H30 | 1.086390 |
| C13 | C14 | 1.394293 |
| C13 | C15 | 1.392124 |
| C14 | C16 | 1.386353 |
| C14 | H33 | 1.082431 |
| C15 | C17 | 1.386996 |
| C15 | H34 | 1.080890 |
| C16 | C19 | 1.384709 |
| C16 | H35 | 1.081570 |
| C17 | C19 | 1.384162 |
| C17 | H36 | 1.081712 |
| C18 | H37 | 1.078697 |
| C20 | H38 | 1.078696 |
Solvation input
| CPCM Dielectric | -0.02434907Eh |
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 | -1282.18570901 | Eh |
| Nuclear Repulsion | 1726.27223316 | Eh |
| Electronic Energy | -3008.45794217 | Eh |
| One Electron Energy | -5180.77452166 | Eh |
| Two Electron Energy | 2172.31657949 | Eh |
| Potential Energy | -2560.07966980 | Eh |
| Kinetic Energy | 1277.89396080 | Eh |
| Virial Ratio | 2.00335845 | |
| Dispersion correction | -0.021314587 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.96926 | 27.59116 | -1.37811 |
| y | -6.90418 | 6.27333 | -0.63085 |
| z | 3.41675 | -2.29170 | 1.12505 |
| μ [Debye] | 4.79780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18570901 | Eh |
| Final Single Point Energy | -1282.2070236 | |
| CPCM Dielectric | -0.02434907 | Eh |
| Nuclear Repulsion | 1726.27223316 | Eh |
| Dispersion correction | -0.021314587 | Eh |
Report data
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