GENERAL INFO
| Title: | propiconazole_RR_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434831 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732491 |
| Cl2 | C21 | 1.728328 |
| O3 | C8 | 1.391005 |
| O3 | C9 | 1.424607 |
| O4 | C8 | 1.399984 |
| O4 | C10 | 1.419958 |
| N5 | C12 | 1.439652 |
| N5 | N6 | 1.335210 |
| N5 | C20 | 1.336732 |
| N6 | C22 | 1.307473 |
| N7 | C22 | 1.348651 |
| N7 | C20 | 1.310709 |
| C8 | C12 | 1.535442 |
| C8 | C13 | 1.528808 |
| C9 | C11 | 1.520998 |
| C9 | H23 | 1.092686 |
| C9 | C10 | 1.531992 |
| C10 | H24 | 1.092974 |
| C10 | H25 | 1.092082 |
| C11 | H27 | 1.095413 |
| C11 | C14 | 1.521897 |
| C11 | H26 | 1.094939 |
| C12 | H29 | 1.090294 |
| C12 | H28 | 1.087008 |
| C13 | C15 | 1.393409 |
| C13 | C16 | 1.390814 |
| C14 | H31 | 1.091857 |
| C14 | H30 | 1.094695 |
| C14 | C17 | 1.521236 |
| C15 | C18 | 1.386028 |
| C16 | C19 | 1.384602 |
| C16 | H32 | 1.080577 |
| C17 | H34 | 1.092238 |
| C17 | H33 | 1.092080 |
| C17 | H35 | 1.090911 |
| C18 | C21 | 1.383747 |
| C18 | H36 | 1.081262 |
| C19 | H37 | 1.081083 |
| C19 | C21 | 1.382678 |
| C20 | H38 | 1.078451 |
| C22 | H39 | 1.079029 |
Solvation input
| CPCM Dielectric | -0.02355297Eh |
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 | -1817.04250545 | Eh |
| Nuclear Repulsion | 2234.93955988 | Eh |
| Electronic Energy | -4051.98206532 | Eh |
| One Electron Energy | -6935.73214294 | Eh |
| Two Electron Energy | 2883.75007762 | Eh |
| Potential Energy | -3628.95171350 | Eh |
| Kinetic Energy | 1811.90920806 | Eh |
| Virial Ratio | 2.00283309 | |
| Dispersion correction | -0.024107799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.24989 | 23.03753 | -2.21236 |
| y | 9.92833 | -9.13161 | 0.79673 |
| z | -11.05262 | 9.98012 | -1.07250 |
| μ [Debye] | 6.56925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04250545 | Eh |
| Final Single Point Energy | -1817.06661325 | |
| CPCM Dielectric | -0.02355297 | Eh |
| Nuclear Repulsion | 2234.93955988 | Eh |
| Dispersion correction | -0.024107799 | Eh |
Report data
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