Title: | propiconazole_RR_CONF3_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207265 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C15H17Cl2N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.731598 |
Cl2 | C21 | 1.728583 |
O3 | C9 | 1.425609 |
O3 | C8 | 1.392443 |
O4 | C10 | 1.418638 |
O4 | C8 | 1.396720 |
N5 | C12 | 1.438873 |
N5 | C20 | 1.336649 |
N5 | N6 | 1.334913 |
N6 | C22 | 1.307601 |
N7 | C22 | 1.348308 |
N7 | C20 | 1.310721 |
C8 | C12 | 1.532874 |
C8 | C13 | 1.529658 |
C9 | C10 | 1.539401 |
C9 | C11 | 1.519016 |
C9 | H23 | 1.094083 |
C10 | H24 | 1.096109 |
C10 | H25 | 1.089594 |
C11 | C14 | 1.524507 |
C11 | H27 | 1.094986 |
C11 | H26 | 1.093418 |
C12 | H29 | 1.090256 |
C12 | H28 | 1.087348 |
C13 | C15 | 1.393081 |
C13 | C16 | 1.391132 |
C14 | C17 | 1.520870 |
C14 | H30 | 1.094716 |
C14 | H31 | 1.094016 |
C15 | C18 | 1.386071 |
C16 | C19 | 1.384643 |
C16 | H32 | 1.081015 |
C17 | H33 | 1.091756 |
C17 | H35 | 1.091739 |
C17 | H34 | 1.090783 |
C18 | C21 | 1.383863 |
C18 | H36 | 1.081257 |
C19 | C21 | 1.382531 |
C19 | H37 | 1.081035 |
C20 | H38 | 1.078677 |
C22 | H39 | 1.079001 |
CPCM Dielectric | -0.02371024Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1817.04347613 | Eh |
Nuclear Repulsion | 2213.23856670 | Eh |
Electronic Energy | -4030.28204283 | Eh |
One Electron Energy | -6892.18922950 | Eh |
Two Electron Energy | 2861.90718668 | Eh |
Potential Energy | -3628.95043929 | Eh |
Kinetic Energy | 1811.90696317 | Eh |
Virial Ratio | 2.00283487 | |
Dispersion correction | -0.023244202 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -29.74556 | 27.49150 | -2.25406 |
y | 9.96747 | -9.41430 | 0.55318 |
z | -13.67978 | 12.70836 | -0.97141 |
μ [Debye] | 6.39526 |
Total Energy | -1817.04347613 | Eh |
CPCM Dielectric | -0.02371024 | Eh |
Nuclear Repulsion | 2213.2385667 | Eh |
Dispersion correction | -0.023244202 | Eh |