GENERAL INFO
| Title: | metconazole_trans_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207680 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734610 |
| O2 | C6 | 1.420113 |
| O2 | H38 | 0.963722 |
| N3 | C11 | 1.448883 |
| N3 | N4 | 1.335849 |
| N3 | C16 | 1.333517 |
| N4 | C21 | 1.308896 |
| N5 | C21 | 1.344528 |
| N5 | C16 | 1.312567 |
| C6 | C8 | 1.564980 |
| C6 | C7 | 1.559825 |
| C6 | C11 | 1.535719 |
| C7 | C9 | 1.534613 |
| C7 | C14 | 1.531246 |
| C7 | C13 | 1.527876 |
| C8 | C10 | 1.540240 |
| C8 | C12 | 1.534637 |
| C8 | H23 | 1.092849 |
| C9 | C10 | 1.520810 |
| C9 | H24 | 1.093258 |
| C9 | H25 | 1.092138 |
| C10 | H26 | 1.093033 |
| C10 | H27 | 1.089776 |
| C11 | H28 | 1.090513 |
| C11 | H29 | 1.086968 |
| C12 | C15 | 1.504124 |
| C12 | H30 | 1.092534 |
| C12 | H31 | 1.092152 |
| C13 | H32 | 1.092180 |
| C13 | H33 | 1.091848 |
| C13 | H34 | 1.090163 |
| C14 | H37 | 1.091752 |
| C14 | H35 | 1.090979 |
| C14 | H36 | 1.090015 |
| C15 | C18 | 1.393912 |
| C15 | C17 | 1.390862 |
| C16 | H39 | 1.078285 |
| C17 | C19 | 1.388604 |
| C17 | H40 | 1.082998 |
| C18 | C20 | 1.385499 |
| C18 | H41 | 1.083523 |
| C19 | C22 | 1.383997 |
| C19 | H42 | 1.081480 |
| C20 | C22 | 1.386885 |
| C20 | H43 | 1.081466 |
| C21 | H44 | 1.078700 |
Solvation input
| CPCM Dielectric | -0.02980915Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -1360.84089095 | Eh |
| Nuclear Repulsion | 1953.23883114 | Eh |
| Electronic Energy | -3314.07972209 | Eh |
| One Electron Energy | -5738.26460636 | Eh |
| Two Electron Energy | 2424.18488427 | Eh |
| Potential Energy | -2716.99397550 | Eh |
| Kinetic Energy | 1356.15308455 | Eh |
| Virial Ratio | 2.00345669 | |
| Dispersion correction | -0.025473796 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.57134 | 26.46372 | -0.10762 |
| y | -10.95549 | 11.30079 | 0.34530 |
| z | -6.06769 | 5.78828 | -0.27941 |
| μ [Debye] | 1.16169 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84089095 | Eh |
| Final Single Point Energy | -1360.86636474 | |
| CPCM Dielectric | -0.02980915 | Eh |
| Nuclear Repulsion | 1953.23883114 | Eh |
| Dispersion correction | -0.025473796 | Eh |
Report data
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