GENERAL INFO
| Title: | triticonazole_E_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432697 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H28 | 0.970837 |
| O1 | C6 | 1.413451 |
| N2 | C14 | 1.332481 |
| N2 | C10 | 1.449217 |
| N2 | N3 | 1.336192 |
| N3 | C15 | 1.310954 |
| N4 | C14 | 1.314044 |
| N4 | C15 | 1.343971 |
| C5 | C11 | 1.524387 |
| C5 | C12 | 1.532153 |
| C5 | C6 | 1.570582 |
| C5 | C7 | 1.534880 |
| C6 | C8 | 1.530731 |
| C6 | C10 | 1.536685 |
| C7 | H17 | 1.091595 |
| C7 | H16 | 1.093382 |
| C7 | C9 | 1.521728 |
| C8 | C9 | 1.511472 |
| C8 | C13 | 1.335734 |
| C9 | H18 | 1.090720 |
| C9 | H19 | 1.094029 |
| C10 | H21 | 1.087395 |
| C10 | H20 | 1.088349 |
| C11 | H24 | 1.090041 |
| C11 | H22 | 1.092420 |
| C11 | H23 | 1.091079 |
| C12 | H26 | 1.091873 |
| C12 | H27 | 1.091541 |
| C12 | H25 | 1.090855 |
| C13 | H42 | 1.088267 |
| C13 | C31 | 1.472351 |
| C14 | H29 | 1.078721 |
| C15 | H30 | 1.078738 |
| C31 | C34 | 1.396187 |
| C31 | C33 | 1.396947 |
| C32 | C35 | 1.385294 |
| C32 | C36 | 1.386136 |
| C32 | Cl41 | 1.732712 |
| C33 | H37 | 1.083218 |
| C33 | C36 | 1.384780 |
| C34 | C35 | 1.386241 |
| C34 | H38 | 1.080546 |
| C35 | H39 | 1.081807 |
| C36 | H40 | 1.081611 |
Solvation input
| CPCM Dielectric | -0.02308111Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.61995082 | Eh |
| Nuclear Repulsion | 1966.16036404 | Eh |
| Electronic Energy | -3325.78031486 | Eh |
| One Electron Energy | -5763.36563918 | Eh |
| Two Electron Energy | 2437.58532432 | Eh |
| Potential Energy | -2714.58910965 | Eh |
| Kinetic Energy | 1354.96915883 | Eh |
| Virial Ratio | 2.00343240 | |
| Dispersion correction | -0.024472438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.31348 | -36.01597 | 1.29751 |
| y | -1.51045 | 1.64500 | 0.13455 |
| z | 2.32418 | -0.71986 | 1.60432 |
| μ [Debye] | 5.25573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61995082 | Eh |
| Final Single Point Energy | -1359.64442326 | |
| CPCM Dielectric | -0.02308111 | Eh |
| Nuclear Repulsion | 1966.16036404 | Eh |
| Dispersion correction | -0.024472438 | Eh |
Report data
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