Title: | Fluacrypyrim_CONF39_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344688 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C20H21F3N2O5 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
F1 | C28 | 1.335480 |
F2 | C28 | 1.334282 |
F3 | C28 | 1.331962 |
O4 | C13 | 1.437525 |
O4 | C20 | 1.321652 |
O5 | C15 | 1.446407 |
O5 | C23 | 1.319250 |
O6 | C29 | 1.427728 |
O6 | C26 | 1.327740 |
O7 | C27 | 1.321868 |
O7 | C30 | 1.428938 |
O8 | C26 | 1.216703 |
N9 | C23 | 1.329485 |
N9 | C20 | 1.309823 |
N10 | C25 | 1.333353 |
N10 | C23 | 1.315490 |
C11 | C14 | 1.390593 |
C11 | C13 | 1.501682 |
C11 | C12 | 1.402434 |
C12 | C16 | 1.392104 |
C12 | C17 | 1.484429 |
C13 | H32 | 1.089645 |
C13 | H31 | 1.087882 |
C14 | H33 | 1.083378 |
C14 | C18 | 1.387897 |
C15 | C22 | 1.513195 |
C15 | H34 | 1.090866 |
C15 | C21 | 1.513548 |
C16 | H35 | 1.082975 |
C16 | C19 | 1.388093 |
C17 | C26 | 1.462828 |
C17 | C27 | 1.346031 |
C18 | C19 | 1.385313 |
C18 | H36 | 1.082026 |
C19 | H37 | 1.082064 |
C20 | C24 | 1.407265 |
C21 | H38 | 1.091229 |
C21 | H39 | 1.090383 |
C21 | H40 | 1.089846 |
C22 | H42 | 1.091196 |
C22 | H43 | 1.090565 |
C22 | H41 | 1.090084 |
C24 | H44 | 1.079567 |
C24 | C25 | 1.365594 |
C25 | C28 | 1.506446 |
C27 | H45 | 1.087564 |
C29 | H48 | 1.086337 |
C29 | H47 | 1.089592 |
C29 | H46 | 1.090658 |
C30 | H50 | 1.086470 |
C30 | H51 | 1.090896 |
C30 | H49 | 1.090656 |
CPCM Dielectric | -0.04052482Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
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 | -1560.12926602 | Eh |
Nuclear Repulsion | 3246.08585794 | Eh |
Electronic Energy | -4806.21512396 | Eh |
One Electron Energy | -8597.10389422 | Eh |
Two Electron Energy | 3790.88877026 | Eh |
Potential Energy | -3114.11835296 | Eh |
Kinetic Energy | 1553.98908694 | Eh |
Virial Ratio | 2.00395124 | |
Dispersion correction | -0.031323062 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 16.29926 | -15.26523 | 1.03403 |
y | 25.00765 | -25.39444 | -0.38680 |
z | 9.36045 | -9.47920 | -0.11875 |
μ [Debye] | 2.82236 |
Total Energy | -1560.12926602 | Eh |
Final Single Point Energy | -1560.16058908 | |
CPCM Dielectric | -0.04052482 | Eh |
Nuclear Repulsion | 3246.08585794 | Eh |
Dispersion correction | -0.031323062 | Eh |