Title: | fenbuconazole_CONF29_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209234 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C19H17ClN4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C24 | 1.734457 |
N2 | C8 | 1.436668 |
N2 | N3 | 1.337636 |
N2 | C19 | 1.336811 |
N3 | C23 | 1.307981 |
N4 | C23 | 1.348130 |
N4 | C19 | 1.309654 |
N5 | C12 | 1.149915 |
C6 | C8 | 1.557254 |
C6 | C7 | 1.543666 |
C6 | C9 | 1.526813 |
C6 | C12 | 1.465453 |
C7 | C10 | 1.529432 |
C7 | H26 | 1.092050 |
C7 | H25 | 1.089459 |
C8 | H27 | 1.088829 |
C8 | H28 | 1.088331 |
C9 | C14 | 1.393712 |
C9 | C13 | 1.391253 |
C10 | C11 | 1.502751 |
C10 | H29 | 1.092168 |
C10 | H30 | 1.091794 |
C11 | C15 | 1.393447 |
C11 | C16 | 1.390610 |
C13 | C17 | 1.388752 |
C13 | H31 | 1.081313 |
C14 | C18 | 1.386237 |
C14 | H32 | 1.083922 |
C15 | C21 | 1.385622 |
C15 | H33 | 1.084280 |
C16 | C22 | 1.388114 |
C16 | H34 | 1.083473 |
C17 | C20 | 1.385980 |
C17 | H35 | 1.082184 |
C18 | C20 | 1.387995 |
C18 | H36 | 1.082208 |
C19 | H37 | 1.079236 |
C20 | H38 | 1.082206 |
C21 | C24 | 1.386673 |
C21 | H39 | 1.081806 |
C22 | C24 | 1.384839 |
C22 | H40 | 1.081811 |
C23 | H41 | 1.079082 |
CPCM Dielectric | -0.02930734Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1413.54265549 | Eh |
Nuclear Repulsion | 2041.20923497 | Eh |
Electronic Energy | -3454.75189046 | Eh |
One Electron Energy | -5981.65181688 | Eh |
Two Electron Energy | 2526.89992642 | Eh |
Potential Energy | -2822.26991591 | Eh |
Kinetic Energy | 1408.72726042 | Eh |
Virial Ratio | 2.00341826 | |
Dispersion correction | -0.022932540 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.59574 | 15.46435 | -1.13140 |
y | 0.04166 | 0.41088 | 0.45254 |
z | -12.68650 | 11.81482 | -0.87168 |
μ [Debye] | 3.80819 |
Total Energy | -1413.54265549 | Eh |
CPCM Dielectric | -0.02930734 | Eh |
Nuclear Repulsion | 2041.20923497 | Eh |
Dispersion correction | -0.022932540 | Eh |