Title: | flutolanil_CONF41_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/219754 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H16F3NO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
F1 | C21 | 1.337935 |
F2 | C21 | 1.339429 |
F3 | C21 | 1.336584 |
O4 | C7 | 1.433417 |
O4 | C10 | 1.348180 |
O5 | C13 | 1.217899 |
N6 | C9 | 1.401551 |
N6 | C13 | 1.350469 |
N6 | H26 | 1.009947 |
C7 | C14 | 1.517816 |
C7 | C15 | 1.514305 |
C7 | H24 | 1.094885 |
C8 | C13 | 1.499885 |
C8 | C11 | 1.397697 |
C8 | C18 | 1.389123 |
C9 | C16 | 1.395401 |
C9 | C12 | 1.390312 |
C10 | C17 | 1.393634 |
C10 | C12 | 1.392317 |
C11 | C21 | 1.500616 |
C11 | C19 | 1.388106 |
C12 | H25 | 1.084215 |
C14 | H28 | 1.091281 |
C14 | H27 | 1.090208 |
C14 | H29 | 1.090189 |
C15 | H31 | 1.091361 |
C15 | H30 | 1.090267 |
C15 | H32 | 1.089646 |
C16 | C20 | 1.385303 |
C16 | H33 | 1.076832 |
C17 | C20 | 1.387562 |
C17 | H34 | 1.080405 |
C18 | C22 | 1.387263 |
C18 | H35 | 1.082155 |
C19 | C23 | 1.387358 |
C19 | H36 | 1.080953 |
C20 | H37 | 1.082022 |
C22 | C23 | 1.383993 |
C22 | H38 | 1.081270 |
C23 | H39 | 1.081071 |
CPCM Dielectric | -0.03647480Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1162.34464745 | Eh |
Nuclear Repulsion | 1891.92975743 | Eh |
Electronic Energy | -3054.27440489 | Eh |
One Electron Energy | -5350.70924044 | Eh |
Two Electron Energy | 2296.43483556 | Eh |
Potential Energy | -2320.08618883 | Eh |
Kinetic Energy | 1157.74154138 | Eh |
Virial Ratio | 2.00397594 | |
Dispersion correction | -0.016547673 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 46.09717 | -45.08845 | 1.00872 |
y | 14.49877 | -12.84008 | 1.65869 |
z | 11.07870 | -8.77781 | 2.30089 |
μ [Debye] | 7.65198 |
Total Energy | -1162.34464745 | Eh |
CPCM Dielectric | -0.0364748 | Eh |
Nuclear Repulsion | 1891.92975743 | Eh |
Dispersion correction | -0.016547673 | Eh |