GENERAL INFO
| Title: | epoxiconazole_RR_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438016 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13ClFN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.737906 |
| F2 | C21 | 1.341827 |
| O3 | C7 | 1.412593 |
| O3 | C8 | 1.412770 |
| N4 | C18 | 1.336749 |
| N4 | N5 | 1.334027 |
| N4 | C9 | 1.441000 |
| N5 | C23 | 1.307973 |
| N6 | C18 | 1.310190 |
| N6 | C23 | 1.348349 |
| C7 | C10 | 1.490554 |
| C7 | C9 | 1.517870 |
| C7 | C8 | 1.472484 |
| C8 | H24 | 1.089273 |
| C8 | C11 | 1.484329 |
| C9 | H25 | 1.089883 |
| C9 | H26 | 1.090452 |
| C10 | C12 | 1.389973 |
| C10 | C13 | 1.389604 |
| C11 | C15 | 1.390772 |
| C11 | C14 | 1.390987 |
| C12 | C16 | 1.385799 |
| C12 | H27 | 1.083083 |
| C13 | H28 | 1.082718 |
| C13 | C17 | 1.386564 |
| C14 | C19 | 1.384507 |
| C15 | C20 | 1.385968 |
| C15 | H29 | 1.081587 |
| C16 | C21 | 1.381075 |
| C16 | H30 | 1.081991 |
| C17 | C21 | 1.380968 |
| C17 | H31 | 1.082095 |
| C18 | H32 | 1.078720 |
| C19 | H33 | 1.081617 |
| C19 | C22 | 1.386598 |
| C20 | C22 | 1.387018 |
| C20 | H34 | 1.081833 |
| C22 | H35 | 1.081844 |
| C23 | H36 | 1.078912 |
Solvation input
| CPCM Dielectric | -0.02701338Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1455.23018355 | Eh |
| Nuclear Repulsion | 2065.97706511 | Eh |
| Electronic Energy | -3521.20724866 | Eh |
| One Electron Energy | -6096.94975022 | Eh |
| Two Electron Energy | 2575.74250156 | Eh |
| Potential Energy | -2905.76621517 | Eh |
| Kinetic Energy | 1450.53603161 | Eh |
| Virial Ratio | 2.00323615 | |
| Dispersion correction | -0.021361361 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.24960 | 1.65622 | -0.59337 |
| y | -0.87285 | -0.37918 | -1.25203 |
| z | -6.12983 | 5.09220 | -1.03764 |
| μ [Debye] | 4.39985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23018355 | Eh |
| Final Single Point Energy | -1455.25154491 | |
| CPCM Dielectric | -0.02701338 | Eh |
| Nuclear Repulsion | 2065.97706511 | Eh |
| Dispersion correction | -0.021361361 | Eh |
Report data
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