GENERAL INFO
| Title: | metconazole_trans_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436248 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734360 |
| O2 | C6 | 1.416738 |
| O2 | H38 | 0.962787 |
| N3 | N4 | 1.335567 |
| N3 | C11 | 1.448308 |
| N3 | C16 | 1.334531 |
| N4 | C21 | 1.308165 |
| N5 | C21 | 1.346567 |
| N5 | C16 | 1.312064 |
| C6 | C11 | 1.531172 |
| C6 | C7 | 1.558627 |
| C6 | C8 | 1.561509 |
| C7 | C14 | 1.531704 |
| C7 | C9 | 1.534405 |
| C7 | C13 | 1.524639 |
| C8 | C12 | 1.536068 |
| C8 | H23 | 1.094171 |
| C8 | C10 | 1.548220 |
| C9 | C10 | 1.529210 |
| C9 | H25 | 1.091874 |
| C9 | H24 | 1.095190 |
| C10 | H27 | 1.090134 |
| C10 | H26 | 1.092609 |
| C11 | H28 | 1.086967 |
| C11 | H29 | 1.091564 |
| C12 | H31 | 1.090303 |
| C12 | C15 | 1.503759 |
| C12 | H30 | 1.092233 |
| C13 | H33 | 1.089568 |
| C13 | H32 | 1.092908 |
| C13 | H34 | 1.092134 |
| C14 | H36 | 1.091831 |
| C14 | H35 | 1.089974 |
| C14 | H37 | 1.091877 |
| C15 | C18 | 1.394348 |
| C15 | C17 | 1.391021 |
| C16 | H39 | 1.077800 |
| C17 | C19 | 1.388641 |
| C17 | H40 | 1.083395 |
| C18 | C20 | 1.385074 |
| C18 | H41 | 1.084073 |
| C19 | C22 | 1.384304 |
| C19 | H42 | 1.081774 |
| C20 | H43 | 1.081773 |
| C20 | C22 | 1.386938 |
| C21 | H44 | 1.079133 |
Solvation input
| CPCM Dielectric | -0.02612403Eh |
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 | -1360.84884015 | Eh |
| Nuclear Repulsion | 1975.24336279 | Eh |
| Electronic Energy | -3336.09220294 | Eh |
| One Electron Energy | -5782.74759691 | Eh |
| Two Electron Energy | 2446.65539397 | Eh |
| Potential Energy | -2716.98249615 | Eh |
| Kinetic Energy | 1356.13365600 | Eh |
| Virial Ratio | 2.00347693 | |
| Dispersion correction | -0.025160059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.20634 | 34.95562 | -2.25072 |
| y | -2.02393 | 3.33023 | 1.30630 |
| z | -7.18854 | 6.92728 | -0.26126 |
| μ [Debye] | 6.64786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84884015 | Eh |
| Final Single Point Energy | -1360.87400021 | |
| CPCM Dielectric | -0.02612403 | Eh |
| Nuclear Repulsion | 1975.24336279 | Eh |
| Dispersion correction | -0.025160059 | Eh |
Report data
This HTML file
