Title: | Carbosulfan_CONF434_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310045 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C20H32N2O3S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | N6 | 1.715861 |
S1 | N5 | 1.655038 |
O2 | C7 | 1.451005 |
O2 | C10 | 1.341953 |
O3 | C14 | 1.370426 |
O3 | C23 | 1.350634 |
O4 | C23 | 1.199387 |
N5 | C17 | 1.460698 |
N5 | C18 | 1.455423 |
N6 | C26 | 1.454680 |
N6 | C23 | 1.368560 |
C7 | C8 | 1.547466 |
C7 | C11 | 1.521338 |
C7 | C12 | 1.514835 |
C8 | C9 | 1.499262 |
C8 | H28 | 1.094930 |
C8 | H27 | 1.091329 |
C9 | C10 | 1.385048 |
C9 | C13 | 1.380962 |
C10 | C14 | 1.383596 |
C11 | H31 | 1.091159 |
C11 | H29 | 1.090969 |
C11 | H30 | 1.089813 |
C12 | H33 | 1.090734 |
C12 | H34 | 1.090458 |
C12 | H32 | 1.090429 |
C13 | C15 | 1.391067 |
C13 | H35 | 1.082437 |
C14 | C16 | 1.385756 |
C15 | C16 | 1.388593 |
C15 | H36 | 1.081241 |
C16 | H37 | 1.082163 |
C17 | C19 | 1.521461 |
C17 | H38 | 1.095423 |
C17 | H39 | 1.093644 |
C18 | C20 | 1.524325 |
C18 | H40 | 1.099356 |
C18 | H41 | 1.090248 |
C19 | C21 | 1.526660 |
C19 | H43 | 1.093556 |
C19 | H42 | 1.093071 |
C20 | C22 | 1.525926 |
C20 | H45 | 1.093759 |
C20 | H44 | 1.093517 |
C21 | C24 | 1.523191 |
C21 | H46 | 1.095226 |
C21 | H47 | 1.092805 |
C22 | C25 | 1.523522 |
C22 | H48 | 1.094600 |
C22 | H49 | 1.092642 |
C24 | H50 | 1.091364 |
C24 | H52 | 1.090817 |
C24 | H51 | 1.089967 |
C25 | H55 | 1.091477 |
C25 | H54 | 1.090502 |
C25 | H53 | 1.090032 |
C26 | H57 | 1.091497 |
C26 | H58 | 1.088481 |
C26 | H56 | 1.086757 |
Value | Units | |
---|---|---|
Total Energy | -1514.89981147 | Eh |
Nuclear Repulsion | 2771.09279050 | Eh |
Electronic Energy | -4285.99260197 | Eh |
One Electron Energy | -7580.34704002 | Eh |
Two Electron Energy | 3294.35443805 | Eh |
Potential Energy | -3024.03324152 | Eh |
Kinetic Energy | 1509.13343004 | Eh |
Virial Ratio | 2.00382099 | |
Dispersion correction | -0.033225746 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.38092 | 13.18761 | -0.19331 |
y | 1.25098 | -1.77692 | -0.52594 |
z | -29.56855 | 28.48598 | -1.08257 |
μ [Debye] | 3.09843 |
Total Energy | -1514.89981147 | Eh |
Nuclear Repulsion | 2771.0927905 | Eh |
Dispersion correction | -0.033225746 | Eh |