Title: | bupirimate_CONF39_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/236278 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C13H24N4O3S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | O2 | 1.651367 |
S1 | N7 | 1.623097 |
S1 | O4 | 1.440243 |
S1 | O3 | 1.439920 |
O2 | C14 | 1.363162 |
N5 | C16 | 1.335407 |
N5 | C13 | 1.326685 |
N6 | C16 | 1.333863 |
N6 | C14 | 1.305549 |
N7 | C20 | 1.459398 |
N7 | C19 | 1.459374 |
N8 | C18 | 1.446393 |
N8 | C16 | 1.341849 |
N8 | H34 | 1.006179 |
C9 | C10 | 1.529626 |
C9 | C11 | 1.500375 |
C9 | H22 | 1.092914 |
C9 | H23 | 1.092249 |
C10 | C12 | 1.522791 |
C10 | H24 | 1.094972 |
C10 | H25 | 1.094442 |
C11 | C13 | 1.400304 |
C11 | C14 | 1.388702 |
C12 | C15 | 1.520832 |
C12 | H27 | 1.094634 |
C12 | H26 | 1.094599 |
C13 | C17 | 1.496124 |
C15 | H28 | 1.091997 |
C15 | H29 | 1.091986 |
C15 | H30 | 1.091138 |
C17 | H31 | 1.091782 |
C17 | H33 | 1.091046 |
C17 | H32 | 1.087714 |
C18 | C21 | 1.519896 |
C18 | H36 | 1.090735 |
C18 | H35 | 1.089839 |
C19 | H38 | 1.092306 |
C19 | H39 | 1.088299 |
C19 | H37 | 1.085881 |
C20 | H40 | 1.092469 |
C20 | H41 | 1.088310 |
C20 | H42 | 1.085831 |
C21 | H45 | 1.091290 |
C21 | H43 | 1.091033 |
C21 | H44 | 1.089798 |
CPCM Dielectric | -0.02632678Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1352.86166517 | Eh |
Nuclear Repulsion | 2056.71747540 | Eh |
Electronic Energy | -3409.57914057 | Eh |
One Electron Energy | -5938.50685176 | Eh |
Two Electron Energy | 2528.92771119 | Eh |
Potential Energy | -2700.57602325 | Eh |
Kinetic Energy | 1347.71435808 | Eh |
Virial Ratio | 2.00381929 | |
Dispersion correction | -0.021908642 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 14.56781 | -13.69182 | 0.87599 |
y | -16.41453 | 14.55432 | -1.86021 |
z | -1.40856 | 1.73503 | 0.32647 |
μ [Debye] | 5.29179 |
Total Energy | -1352.86166517 | Eh |
CPCM Dielectric | -0.02632678 | Eh |
Nuclear Repulsion | 2056.7174754 | Eh |
Dispersion correction | -0.021908642 | Eh |