Title: | mefentrifluconazole_CONF12_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207968 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C18H15ClF3N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C27 | 1.727593 |
F2 | C19 | 1.335977 |
F3 | C19 | 1.342687 |
F4 | C19 | 1.330386 |
O5 | C10 | 1.393574 |
O5 | H35 | 0.969598 |
O6 | C22 | 1.365492 |
O6 | C18 | 1.360806 |
N7 | C12 | 1.443312 |
N7 | C20 | 1.337767 |
N7 | N8 | 1.337359 |
N8 | C21 | 1.311791 |
N9 | C21 | 1.346687 |
N9 | C20 | 1.310177 |
C10 | C12 | 1.554462 |
C10 | C11 | 1.536044 |
C10 | C13 | 1.525616 |
C11 | C14 | 1.403051 |
C11 | C15 | 1.395980 |
C12 | H28 | 1.091316 |
C12 | H29 | 1.088542 |
C13 | H30 | 1.091088 |
C13 | H32 | 1.089652 |
C13 | H31 | 1.088451 |
C14 | C19 | 1.515998 |
C14 | C16 | 1.394472 |
C15 | C17 | 1.378619 |
C15 | H33 | 1.082498 |
C16 | C18 | 1.380640 |
C16 | H34 | 1.080259 |
C17 | C18 | 1.384155 |
C17 | H36 | 1.082289 |
C20 | H37 | 1.079000 |
C21 | H38 | 1.078336 |
C22 | C23 | 1.390282 |
C22 | C24 | 1.387358 |
C23 | C25 | 1.385644 |
C23 | H39 | 1.083052 |
C24 | C26 | 1.384524 |
C24 | H40 | 1.081905 |
C25 | C27 | 1.385533 |
C25 | H41 | 1.081150 |
C26 | C27 | 1.385770 |
C26 | H42 | 1.081093 |
Value | Units | |
---|---|---|
Total Energy | -1769.51845897 | Eh |
Nuclear Repulsion | 2717.70302663 | Eh |
Electronic Energy | -4487.22148560 | Eh |
One Electron Energy | -7832.09466025 | Eh |
Two Electron Energy | 3344.87317465 | Eh |
Potential Energy | -3533.32937406 | Eh |
Kinetic Energy | 1763.81091509 | Eh |
Virial Ratio | 2.00323592 | |
Dispersion correction | -0.024759583 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.79945 | -5.91987 | -0.12042 |
y | 15.22561 | -14.28620 | 0.93941 |
z | -12.85979 | 11.44579 | -1.41401 |
μ [Debye] | 4.32584 |
Total Energy | -1769.51845897 | Eh |
Nuclear Repulsion | 2717.70302663 | Eh |
Dispersion correction | -0.024759583 | Eh |