Title: | triticonazole_Z_CONF8_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205547 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C17H20ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C22 | 1.731969 |
O2 | C7 | 1.405745 |
O2 | H35 | 0.964038 |
N3 | C11 | 1.442366 |
N3 | N4 | 1.335681 |
N3 | C16 | 1.333155 |
N4 | C19 | 1.307238 |
N5 | C19 | 1.346280 |
N5 | C16 | 1.312152 |
C6 | C7 | 1.555768 |
C6 | C8 | 1.533665 |
C6 | C12 | 1.530742 |
C6 | C13 | 1.522580 |
C7 | C11 | 1.542317 |
C7 | C9 | 1.519029 |
C8 | C10 | 1.534237 |
C8 | H24 | 1.092702 |
C8 | H23 | 1.090661 |
C9 | C10 | 1.503840 |
C9 | C14 | 1.335836 |
C10 | H26 | 1.092906 |
C10 | H25 | 1.092524 |
C11 | H28 | 1.090322 |
C11 | H27 | 1.086912 |
C12 | H31 | 1.092601 |
C12 | H30 | 1.091292 |
C12 | H29 | 1.091139 |
C13 | H33 | 1.091905 |
C13 | H34 | 1.091583 |
C13 | H32 | 1.090908 |
C14 | C15 | 1.460526 |
C14 | H36 | 1.086677 |
C15 | C17 | 1.399985 |
C15 | C18 | 1.398640 |
C16 | H37 | 1.077560 |
C17 | C20 | 1.383901 |
C17 | H38 | 1.083241 |
C18 | C21 | 1.385359 |
C18 | H39 | 1.078960 |
C19 | H40 | 1.078725 |
C20 | C22 | 1.386045 |
C20 | H41 | 1.081416 |
C21 | C22 | 1.385597 |
C21 | H42 | 1.081414 |
CPCM Dielectric | -0.03063398Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1359.61923301 | Eh |
Nuclear Repulsion | 1961.70663421 | Eh |
Electronic Energy | -3321.32586722 | Eh |
One Electron Energy | -5754.64347131 | Eh |
Two Electron Energy | 2433.31760408 | Eh |
Potential Energy | -2714.62887283 | Eh |
Kinetic Energy | 1355.00963982 | Eh |
Virial Ratio | 2.00340189 | |
Dispersion correction | -0.024300977 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -36.49316 | 34.56057 | -1.93259 |
y | 16.46837 | -14.34333 | 2.12504 |
z | 1.00485 | -0.79331 | 0.21153 |
μ [Debye] | 7.32083 |
Total Energy | -1359.61923301 | Eh |
CPCM Dielectric | -0.03063398 | Eh |
Nuclear Repulsion | 1961.70663421 | Eh |
Dispersion correction | -0.024300977 | Eh |