GENERAL INFO
| Title: | triticonazole_Z_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432657 |
| 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 |
|---|---|---|
| Cl1 | C22 | 1.732165 |
| O2 | C7 | 1.400044 |
| O2 | H35 | 0.968921 |
| N3 | C16 | 1.332210 |
| N3 | C11 | 1.442136 |
| N3 | N4 | 1.336902 |
| N4 | C19 | 1.311617 |
| N5 | C16 | 1.313399 |
| N5 | C19 | 1.343918 |
| C6 | C12 | 1.531171 |
| C6 | C13 | 1.523542 |
| C6 | C8 | 1.534387 |
| C6 | C7 | 1.551635 |
| C7 | C11 | 1.549417 |
| C7 | C9 | 1.524240 |
| C8 | H24 | 1.092962 |
| C8 | H23 | 1.090812 |
| C8 | C10 | 1.534801 |
| C9 | C14 | 1.335962 |
| C9 | C10 | 1.504767 |
| C10 | H25 | 1.093010 |
| C10 | H26 | 1.093351 |
| C11 | H27 | 1.088205 |
| C11 | H28 | 1.090433 |
| C12 | H30 | 1.092005 |
| C12 | H31 | 1.091764 |
| C12 | H29 | 1.090100 |
| C13 | H32 | 1.091961 |
| C13 | H33 | 1.091716 |
| C13 | H34 | 1.091136 |
| C14 | C15 | 1.461412 |
| C14 | H36 | 1.086348 |
| C15 | C17 | 1.399150 |
| C15 | C18 | 1.400397 |
| C16 | H37 | 1.078588 |
| C17 | C20 | 1.385520 |
| C17 | H38 | 1.078890 |
| C18 | H39 | 1.083297 |
| C18 | C21 | 1.383205 |
| C19 | H40 | 1.078760 |
| C20 | H41 | 1.081688 |
| C20 | C22 | 1.385484 |
| C21 | C22 | 1.385785 |
| C21 | H42 | 1.081686 |
Solvation input
| CPCM Dielectric | -0.02718397Eh |
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 | -1359.62870780 | Eh |
| Nuclear Repulsion | 1955.63640609 | Eh |
| Electronic Energy | -3315.26511389 | Eh |
| One Electron Energy | -5742.23722325 | Eh |
| Two Electron Energy | 2426.97210936 | Eh |
| Potential Energy | -2714.60748705 | Eh |
| Kinetic Energy | 1354.97877925 | Eh |
| Virial Ratio | 2.00343174 | |
| Dispersion correction | -0.023902763 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.16151 | 34.62576 | -1.53575 |
| y | 15.13324 | -14.25124 | 0.88200 |
| z | -2.40718 | 0.96979 | -1.43739 |
| μ [Debye] | 5.79761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.6287078 | Eh |
| Final Single Point Energy | -1359.65261056 | |
| CPCM Dielectric | -0.02718397 | Eh |
| Nuclear Repulsion | 1955.63640609 | Eh |
| Dispersion correction | -0.023902763 | Eh |
Report data
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