Title: | Carbosulfan_CONF165_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310248 |
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 | 1.720205 |
S1 | N5 | 1.652539 |
O2 | C7 | 1.450244 |
O2 | C10 | 1.342371 |
O3 | C14 | 1.370803 |
O3 | C23 | 1.352028 |
O4 | C23 | 1.199773 |
N5 | C18 | 1.461220 |
N5 | C17 | 1.452969 |
N6 | C26 | 1.454739 |
N6 | C23 | 1.366573 |
C7 | C8 | 1.548533 |
C7 | C12 | 1.521202 |
C7 | C11 | 1.514636 |
C8 | C9 | 1.499916 |
C8 | H27 | 1.094731 |
C8 | H28 | 1.091351 |
C9 | C10 | 1.383763 |
C9 | C13 | 1.381441 |
C10 | C14 | 1.382530 |
C11 | H30 | 1.090823 |
C11 | H29 | 1.090385 |
C11 | H31 | 1.090342 |
C12 | H32 | 1.090945 |
C12 | H34 | 1.090818 |
C12 | H33 | 1.089964 |
C13 | C15 | 1.391332 |
C13 | H35 | 1.082400 |
C14 | C16 | 1.384925 |
C15 | C16 | 1.389302 |
C15 | H36 | 1.081251 |
C16 | H37 | 1.082041 |
C17 | C19 | 1.528089 |
C17 | H38 | 1.095219 |
C17 | H39 | 1.092720 |
C18 | C20 | 1.519277 |
C18 | H40 | 1.095534 |
C18 | H41 | 1.093677 |
C19 | C21 | 1.526162 |
C19 | H42 | 1.094802 |
C19 | H43 | 1.092272 |
C20 | C22 | 1.522447 |
C20 | H45 | 1.094651 |
C20 | H44 | 1.091774 |
C21 | C24 | 1.523640 |
C21 | H46 | 1.094494 |
C21 | H47 | 1.092732 |
C22 | C25 | 1.521537 |
C22 | H48 | 1.094866 |
C22 | H49 | 1.092114 |
C24 | H52 | 1.091652 |
C24 | H50 | 1.090318 |
C24 | H51 | 1.090053 |
C25 | H55 | 1.091398 |
C25 | H53 | 1.091126 |
C25 | H54 | 1.090212 |
C26 | H56 | 1.091385 |
C26 | H58 | 1.089037 |
C26 | H57 | 1.086358 |
Value | Units | |
---|---|---|
Total Energy | -1514.90038600 | Eh |
Nuclear Repulsion | 2798.09995685 | Eh |
Electronic Energy | -4313.00034286 | Eh |
One Electron Energy | -7634.24732848 | Eh |
Two Electron Energy | 3321.24698563 | Eh |
Potential Energy | -3024.04374178 | Eh |
Kinetic Energy | 1509.14335578 | Eh |
Virial Ratio | 2.00381477 | |
Dispersion correction | -0.033051458 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -18.74940 | 18.58499 | -0.16441 |
y | -8.73431 | 7.79734 | -0.93697 |
z | -23.34536 | 22.42889 | -0.91647 |
μ [Debye] | 3.35754 |
Total Energy | -1514.900386 | Eh |
Nuclear Repulsion | 2798.09995685 | Eh |
Dispersion correction | -0.033051458 | Eh |