GENERAL INFO
| Title: | metconazole_trans_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465635 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734642 |
| O2 | C6 | 1.417074 |
| O2 | H38 | 0.963674 |
| N3 | C16 | 1.313131 |
| N3 | C11 | 1.457058 |
| N3 | N4 | 1.345100 |
| N4 | C21 | 1.293677 |
| N5 | H45 | 1.013811 |
| N5 | C21 | 1.354318 |
| N5 | C16 | 1.326035 |
| C6 | C11 | 1.533261 |
| C6 | C7 | 1.559335 |
| C6 | C8 | 1.562701 |
| C7 | C13 | 1.523788 |
| C7 | C14 | 1.531510 |
| C7 | C9 | 1.533250 |
| C8 | C12 | 1.535159 |
| C8 | H23 | 1.093848 |
| C8 | C10 | 1.547054 |
| C9 | C10 | 1.526314 |
| C9 | H24 | 1.094706 |
| C9 | H25 | 1.091572 |
| C10 | H26 | 1.092428 |
| C10 | H27 | 1.089832 |
| C11 | H28 | 1.085777 |
| C11 | H29 | 1.090205 |
| C12 | H31 | 1.089574 |
| C12 | H30 | 1.092009 |
| C12 | C15 | 1.503420 |
| C13 | H32 | 1.092436 |
| C13 | H33 | 1.089439 |
| C13 | H34 | 1.091647 |
| C14 | H37 | 1.091390 |
| C14 | H35 | 1.089918 |
| C14 | H36 | 1.091494 |
| C15 | C17 | 1.391197 |
| C15 | C18 | 1.394261 |
| C16 | H39 | 1.076709 |
| C17 | C19 | 1.388740 |
| C17 | H40 | 1.083162 |
| C18 | C20 | 1.385408 |
| C18 | H41 | 1.083881 |
| C19 | C22 | 1.384372 |
| C19 | H42 | 1.081681 |
| C20 | C22 | 1.387181 |
| C20 | H43 | 1.081750 |
| C21 | H44 | 1.076616 |
Solvation input
| CPCM Dielectric | -0.11809200Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.29620523 | Eh |
| Nuclear Repulsion | 1994.56302657 | Eh |
| Electronic Energy | -3355.85923180 | Eh |
| One Electron Energy | -5800.93825892 | Eh |
| Two Electron Energy | 2445.07902712 | Eh |
| Potential Energy | -2717.74891665 | Eh |
| Kinetic Energy | 1356.45271142 | Eh |
| Virial Ratio | 2.00357071 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.66522 | 34.06996 | -3.59526 |
| y | 6.43969 | 0.24502 | 6.68471 |
| z | -1.44057 | -1.71283 | -3.15340 |
| μ [Debye] | 20.89154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29620523 | Eh |
| Dispersion correction | -0.02555518 | Eh |
| Final Single Point Energy | -1361.3217604 | Eh |
| CPCM Dielectric | -0.118092 | Eh |
| Nuclear Repulsion | 1994.56302657 | Eh |
Report data
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