Title: | Carbosulfan_CONF1024_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310342 |
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 | 1.715470 |
S1 | N5 | 1.655894 |
O2 | C7 | 1.450182 |
O2 | C10 | 1.339306 |
O3 | C14 | 1.371819 |
O3 | C23 | 1.350265 |
O4 | C23 | 1.199688 |
N5 | C18 | 1.456238 |
N5 | C17 | 1.454664 |
N6 | C26 | 1.455056 |
N6 | C23 | 1.368038 |
C7 | C8 | 1.547777 |
C7 | C12 | 1.521719 |
C7 | C11 | 1.514781 |
C8 | C9 | 1.499077 |
C8 | H27 | 1.094853 |
C8 | H28 | 1.091429 |
C9 | C10 | 1.385363 |
C9 | C13 | 1.380836 |
C10 | C14 | 1.382693 |
C11 | H29 | 1.090495 |
C11 | H30 | 1.090291 |
C11 | H31 | 1.090264 |
C12 | H34 | 1.091094 |
C12 | H33 | 1.090807 |
C12 | H32 | 1.089825 |
C13 | C15 | 1.390925 |
C13 | H35 | 1.082450 |
C14 | C16 | 1.385370 |
C15 | C16 | 1.388520 |
C15 | H36 | 1.081239 |
C16 | H37 | 1.082528 |
C17 | C19 | 1.525961 |
C17 | H38 | 1.096591 |
C17 | H39 | 1.090854 |
C18 | C20 | 1.520059 |
C18 | H41 | 1.098489 |
C18 | H40 | 1.094604 |
C19 | C21 | 1.523577 |
C19 | H42 | 1.094745 |
C19 | H43 | 1.091756 |
C20 | C22 | 1.523940 |
C20 | H44 | 1.093676 |
C20 | H45 | 1.093002 |
C21 | C24 | 1.521650 |
C21 | H47 | 1.095009 |
C21 | H46 | 1.094194 |
C22 | C25 | 1.521814 |
C22 | H48 | 1.094339 |
C22 | H49 | 1.094263 |
C24 | H51 | 1.091574 |
C24 | H52 | 1.091047 |
C24 | H50 | 1.090058 |
C25 | H54 | 1.091030 |
C25 | H55 | 1.090934 |
C25 | H53 | 1.089924 |
C26 | H58 | 1.090774 |
C26 | H56 | 1.089300 |
C26 | H57 | 1.086454 |
Value | Units | |
---|---|---|
Total Energy | -1514.90101918 | Eh |
Nuclear Repulsion | 2692.09640204 | Eh |
Electronic Energy | -4206.99742122 | Eh |
One Electron Energy | -7422.25812404 | Eh |
Two Electron Energy | 3215.26070282 | Eh |
Potential Energy | -3024.04650880 | Eh |
Kinetic Energy | 1509.14548963 | Eh |
Virial Ratio | 2.00381377 | |
Dispersion correction | -0.030698253 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -19.72535 | 19.57438 | -0.15097 |
y | 11.52513 | -11.39322 | 0.13190 |
z | -9.65121 | 9.72655 | 0.07534 |
μ [Debye] | 0.54437 |
Total Energy | -1514.90101918 | Eh |
Nuclear Repulsion | 2692.09640204 | Eh |
Dispersion correction | -0.030698253 | Eh |