Title: | cafenstrole_CONF78_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/262197 |
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 | 1.778134 |
S1 | C15 | 1.774827 |
S1 | O2 | 1.456302 |
S1 | O3 | 1.455362 |
O4 | C20 | 1.216601 |
N5 | C19 | 1.465902 |
N5 | C18 | 1.464627 |
N5 | C20 | 1.329100 |
N6 | C20 | 1.435961 |
N6 | C22 | 1.346437 |
N6 | N7 | 1.332004 |
N7 | C15 | 1.298931 |
N8 | C15 | 1.342236 |
N8 | C22 | 1.302987 |
C9 | C10 | 1.410080 |
C9 | C11 | 1.409514 |
C10 | C16 | 1.504558 |
C10 | C13 | 1.389446 |
C11 | C17 | 1.504298 |
C11 | C14 | 1.390100 |
C12 | C21 | 1.495719 |
C12 | C13 | 1.387915 |
C12 | C14 | 1.385769 |
C13 | H25 | 1.083503 |
C14 | H26 | 1.083201 |
C16 | H33 | 1.088519 |
C16 | H31 | 1.088052 |
C16 | H32 | 1.087807 |
C17 | H35 | 1.088499 |
C17 | H34 | 1.087775 |
C17 | H36 | 1.086921 |
C18 | C23 | 1.518187 |
C18 | H27 | 1.089675 |
C18 | H28 | 1.088869 |
C19 | C24 | 1.514700 |
C19 | H29 | 1.090877 |
C19 | H30 | 1.085941 |
C21 | H38 | 1.091299 |
C21 | H39 | 1.090209 |
C21 | H37 | 1.088643 |
C22 | H40 | 1.078074 |
C23 | H43 | 1.090520 |
C23 | H41 | 1.090086 |
C23 | H42 | 1.089215 |
C24 | H46 | 1.090044 |
C24 | H44 | 1.089872 |
C24 | H45 | 1.087585 |
CPCM Dielectric | -0.04802323Eh |
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 | -1465.94281993 | Eh |
Nuclear Repulsion | 2369.67691071 | Eh |
Electronic Energy | -3835.61973064 | Eh |
One Electron Energy | -6713.49716727 | Eh |
Two Electron Energy | 2877.87743663 | Eh |
Potential Energy | -2926.46689530 | Eh |
Kinetic Energy | 1460.52407537 | Eh |
Virial Ratio | 2.00371014 | |
Dispersion correction | -0.024618358 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -3.49648 | 3.54418 | 0.04770 |
y | -1.12892 | -0.18165 | -1.31057 |
z | 23.83660 | -19.68883 | 4.14776 |
μ [Debye] | 11.05721 |
Total Energy | -1465.94281993 | Eh |
CPCM Dielectric | -0.04802323 | Eh |
Nuclear Repulsion | 2369.67691071 | Eh |
Dispersion correction | -0.024618358 | Eh |