GENERAL INFO
| Title: | cyproconazole_RR_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210305 |
| 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 | 1.732340 |
| O2 | C10 | 1.408908 |
| O2 | H32 | 0.964306 |
| N3 | C12 | 1.441920 |
| N3 | N4 | 1.335214 |
| N3 | C18 | 1.334824 |
| N4 | C20 | 1.308741 |
| N5 | C20 | 1.346511 |
| N5 | C18 | 1.311006 |
| C6 | C9 | 1.513192 |
| C6 | C7 | 1.499350 |
| C6 | C8 | 1.497945 |
| C6 | H21 | 1.085957 |
| C7 | C8 | 1.497444 |
| C7 | H23 | 1.083335 |
| C7 | H22 | 1.082489 |
| C8 | H25 | 1.084149 |
| C8 | H24 | 1.082686 |
| C9 | C10 | 1.553169 |
| C9 | C11 | 1.528152 |
| C9 | H26 | 1.096293 |
| C10 | C12 | 1.549205 |
| C10 | C13 | 1.523144 |
| C11 | H27 | 1.092144 |
| C11 | H29 | 1.090735 |
| C11 | H28 | 1.088928 |
| C12 | H30 | 1.091251 |
| C12 | H31 | 1.086363 |
| C13 | C14 | 1.394348 |
| C13 | C15 | 1.393350 |
| C14 | C16 | 1.386187 |
| C14 | H33 | 1.081729 |
| C15 | C17 | 1.386910 |
| C15 | H34 | 1.081432 |
| C16 | C19 | 1.384783 |
| C16 | H35 | 1.081520 |
| C17 | C19 | 1.384122 |
| C17 | H36 | 1.081686 |
| C18 | H37 | 1.078436 |
| C20 | H38 | 1.078971 |
Solvation input
| CPCM Dielectric | -0.02703988Eh |
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 | -1282.18110644 | Eh |
| Nuclear Repulsion | 1701.54447914 | Eh |
| Electronic Energy | -2983.72558557 | Eh |
| One Electron Energy | -5131.16484966 | Eh |
| Two Electron Energy | 2147.43926409 | Eh |
| Potential Energy | -2560.06661672 | Eh |
| Kinetic Energy | 1277.88551028 | Eh |
| Virial Ratio | 2.00336149 | |
| Dispersion correction | -0.021162956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.74081 | 22.84622 | 1.10541 |
| y | 3.91331 | -4.46562 | -0.55231 |
| z | 0.54412 | -0.26299 | 0.28114 |
| μ [Debye] | 3.22119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18110644 | Eh |
| Final Single Point Energy | -1282.20226939 | |
| CPCM Dielectric | -0.02703988 | Eh |
| Nuclear Repulsion | 1701.54447914 | Eh |
| Dispersion correction | -0.021162956 | Eh |
Report data
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