Title: | cafenstrole_CONF80_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/262195 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H22N4O3S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C9 | 1.781922 |
S1 | C15 | 1.775479 |
S1 | O2 | 1.455256 |
S1 | O3 | 1.453841 |
O4 | C20 | 1.216628 |
N5 | C19 | 1.466082 |
N5 | C18 | 1.464581 |
N5 | C20 | 1.328512 |
N6 | C20 | 1.436508 |
N6 | C22 | 1.346348 |
N6 | N7 | 1.331623 |
N7 | C15 | 1.300124 |
N8 | C15 | 1.343148 |
N8 | C22 | 1.303454 |
C9 | C10 | 1.410431 |
C9 | C11 | 1.409888 |
C10 | C16 | 1.504566 |
C10 | C13 | 1.389947 |
C11 | C17 | 1.503779 |
C11 | C14 | 1.389690 |
C12 | C21 | 1.495549 |
C12 | C13 | 1.387534 |
C12 | C14 | 1.386273 |
C13 | H25 | 1.083471 |
C14 | H26 | 1.083365 |
C16 | H31 | 1.088044 |
C16 | H33 | 1.087814 |
C16 | H32 | 1.087748 |
C17 | H35 | 1.088874 |
C17 | H34 | 1.088076 |
C17 | H36 | 1.086679 |
C18 | C23 | 1.518022 |
C18 | H27 | 1.089373 |
C18 | H28 | 1.088722 |
C19 | C24 | 1.515053 |
C19 | H29 | 1.091470 |
C19 | H30 | 1.086634 |
C21 | H37 | 1.091969 |
C21 | H38 | 1.089432 |
C21 | H39 | 1.088934 |
C22 | H40 | 1.078278 |
C23 | H42 | 1.090401 |
C23 | H43 | 1.089885 |
C23 | H41 | 1.089273 |
C24 | H45 | 1.090435 |
C24 | H46 | 1.090096 |
C24 | H44 | 1.088137 |
CPCM Dielectric | -0.04798357Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1465.94200268 | Eh |
Nuclear Repulsion | 2382.47743662 | Eh |
Electronic Energy | -3848.41943930 | Eh |
One Electron Energy | -6738.84277857 | Eh |
Two Electron Energy | 2890.42333927 | Eh |
Potential Energy | -2926.45994094 | Eh |
Kinetic Energy | 1460.51793826 | Eh |
Virial Ratio | 2.00371380 | |
Dispersion correction | -0.025085426 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -2.89589 | 2.86542 | -0.03047 |
y | -6.85433 | 4.63527 | -2.21906 |
z | 26.41026 | -22.12505 | 4.28521 |
μ [Debye] | 12.26615 |
Total Energy | -1465.94200268 | Eh |
CPCM Dielectric | -0.04798357 | Eh |
Nuclear Repulsion | 2382.47743662 | Eh |
Dispersion correction | -0.025085426 | Eh |