Title: | Carbosulfan_CONF1077_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310334 |
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 | 1.719848 |
S1 | N5 | 1.652554 |
O2 | C7 | 1.450581 |
O2 | C10 | 1.342155 |
O3 | C14 | 1.369924 |
O3 | C23 | 1.352262 |
O4 | C23 | 1.198717 |
N5 | C18 | 1.460977 |
N5 | C17 | 1.455064 |
N6 | C26 | 1.454845 |
N6 | C23 | 1.367460 |
C7 | C8 | 1.548549 |
C7 | C11 | 1.521458 |
C7 | C12 | 1.514695 |
C8 | C9 | 1.499684 |
C8 | H28 | 1.094348 |
C8 | H27 | 1.091695 |
C9 | C10 | 1.383955 |
C9 | C13 | 1.381526 |
C10 | C14 | 1.383794 |
C11 | H29 | 1.091852 |
C11 | H30 | 1.090906 |
C11 | H31 | 1.090823 |
C12 | H33 | 1.090933 |
C12 | H32 | 1.090495 |
C12 | H34 | 1.089857 |
C13 | C15 | 1.390912 |
C13 | H35 | 1.082390 |
C14 | C16 | 1.385055 |
C15 | C16 | 1.389132 |
C15 | H36 | 1.081201 |
C16 | H37 | 1.082056 |
C17 | C19 | 1.526791 |
C17 | H38 | 1.093635 |
C17 | H39 | 1.092818 |
C18 | C20 | 1.521296 |
C18 | H41 | 1.094236 |
C18 | H40 | 1.092089 |
C19 | C21 | 1.525441 |
C19 | H43 | 1.095864 |
C19 | H42 | 1.091586 |
C20 | C22 | 1.525801 |
C20 | H44 | 1.094430 |
C20 | H45 | 1.090663 |
C21 | C24 | 1.522959 |
C21 | H46 | 1.093471 |
C21 | H47 | 1.092392 |
C22 | C25 | 1.523612 |
C22 | H49 | 1.094652 |
C22 | H48 | 1.092502 |
C24 | H51 | 1.091733 |
C24 | H52 | 1.091148 |
C24 | H50 | 1.090739 |
C25 | H54 | 1.091776 |
C25 | H55 | 1.091297 |
C25 | H53 | 1.090393 |
C26 | H56 | 1.090679 |
C26 | H58 | 1.089594 |
C26 | H57 | 1.086211 |
Value | Units | |
---|---|---|
Total Energy | -1514.89679630 | Eh |
Nuclear Repulsion | 2889.86633487 | Eh |
Electronic Energy | -4404.76313116 | Eh |
One Electron Energy | -7817.61827022 | Eh |
Two Electron Energy | 3412.85513906 | Eh |
Potential Energy | -3024.02947090 | Eh |
Kinetic Energy | 1509.13267461 | Eh |
Virial Ratio | 2.00381949 | |
Dispersion correction | -0.038649647 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -11.41268 | 11.33266 | -0.08003 |
y | -14.07613 | 13.37261 | -0.70353 |
z | -28.00967 | 26.84268 | -1.16698 |
μ [Debye] | 3.46954 |
Total Energy | -1514.8967963 | Eh |
Nuclear Repulsion | 2889.86633487 | Eh |
Dispersion correction | -0.038649647 | Eh |