GENERAL INFO
| Title: | triticonazole_Z_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205575 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.731636 |
| O2 | C7 | 1.400420 |
| O2 | H35 | 0.963613 |
| N3 | C11 | 1.440760 |
| N3 | C16 | 1.335849 |
| N3 | N4 | 1.333745 |
| N4 | C19 | 1.308681 |
| N5 | C19 | 1.347820 |
| N5 | C16 | 1.310715 |
| C6 | C7 | 1.558838 |
| C6 | C8 | 1.533249 |
| C6 | C12 | 1.531510 |
| C6 | C13 | 1.522975 |
| C7 | C11 | 1.544035 |
| C7 | C9 | 1.520980 |
| C8 | C10 | 1.533224 |
| C8 | H24 | 1.093230 |
| C8 | H23 | 1.091128 |
| C9 | C10 | 1.504823 |
| C9 | C14 | 1.336786 |
| C10 | H26 | 1.093207 |
| C10 | H25 | 1.093001 |
| C11 | H28 | 1.089821 |
| C11 | H27 | 1.088633 |
| C12 | H31 | 1.092963 |
| C12 | H30 | 1.091537 |
| C12 | H29 | 1.091423 |
| C13 | H33 | 1.092213 |
| C13 | H34 | 1.092007 |
| C13 | H32 | 1.091180 |
| C14 | C15 | 1.461845 |
| C14 | H36 | 1.086975 |
| C15 | C17 | 1.399487 |
| C15 | C18 | 1.398112 |
| C16 | H37 | 1.078789 |
| C17 | C20 | 1.383578 |
| C17 | H38 | 1.083195 |
| C18 | C21 | 1.385277 |
| C18 | H39 | 1.079339 |
| C19 | H40 | 1.079237 |
| C20 | C22 | 1.386084 |
| C20 | H41 | 1.081665 |
| C21 | C22 | 1.385618 |
| C21 | H42 | 1.081683 |
Solvation input
| CPCM Dielectric | -0.03128618Eh |
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 | -1359.62661607 | Eh |
| Nuclear Repulsion | 1953.55817830 | Eh |
| Electronic Energy | -3313.18479438 | Eh |
| One Electron Energy | -5738.11334001 | Eh |
| Two Electron Energy | 2424.92854563 | Eh |
| Potential Energy | -2714.61224688 | Eh |
| Kinetic Energy | 1354.98563081 | Eh |
| Virial Ratio | 2.00342512 | |
| Dispersion correction | -0.024060260 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.65123 | 34.42262 | -1.22861 |
| y | 16.90005 | -14.46834 | 2.43170 |
| z | -0.28957 | -0.39617 | -0.68574 |
| μ [Debye] | 7.14100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62661607 | Eh |
| Final Single Point Energy | -1359.65067633 | |
| CPCM Dielectric | -0.03128618 | Eh |
| Nuclear Repulsion | 1953.5581783 | Eh |
| Dispersion correction | -0.024060260 | Eh |
Report data
This HTML file
