Title: | Carbosulfan_CONF1628_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/309697 |
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 | 1.724243 |
S1 | N5 | 1.654786 |
O2 | C7 | 1.462428 |
O2 | C10 | 1.340923 |
O3 | C14 | 1.376459 |
O3 | C23 | 1.346315 |
O4 | C23 | 1.208666 |
N5 | C17 | 1.461538 |
N5 | C18 | 1.461287 |
N6 | C26 | 1.457316 |
N6 | C23 | 1.357619 |
C7 | C8 | 1.546328 |
C7 | C12 | 1.519310 |
C7 | C11 | 1.512421 |
C8 | C9 | 1.498364 |
C8 | H27 | 1.094197 |
C8 | H28 | 1.090926 |
C9 | C10 | 1.385516 |
C9 | C13 | 1.381987 |
C10 | C14 | 1.382153 |
C11 | H31 | 1.091176 |
C11 | H30 | 1.090935 |
C11 | H29 | 1.090525 |
C12 | H32 | 1.092128 |
C12 | H34 | 1.091013 |
C12 | H33 | 1.090836 |
C13 | C15 | 1.393573 |
C13 | H35 | 1.082821 |
C14 | C16 | 1.386038 |
C15 | C16 | 1.389843 |
C15 | H36 | 1.081733 |
C16 | H37 | 1.083125 |
C17 | C19 | 1.519381 |
C17 | H39 | 1.097783 |
C17 | H38 | 1.092071 |
C18 | C20 | 1.523068 |
C18 | H41 | 1.098137 |
C18 | H40 | 1.089303 |
C19 | C21 | 1.522658 |
C19 | H43 | 1.094435 |
C19 | H42 | 1.093783 |
C20 | C22 | 1.523491 |
C20 | H44 | 1.094296 |
C20 | H45 | 1.094122 |
C21 | C24 | 1.521016 |
C21 | H47 | 1.094825 |
C21 | H46 | 1.092536 |
C22 | C25 | 1.520941 |
C22 | H49 | 1.094510 |
C22 | H48 | 1.094300 |
C24 | H52 | 1.092059 |
C24 | H51 | 1.091993 |
C24 | H50 | 1.091129 |
C25 | H53 | 1.091880 |
C25 | H54 | 1.091856 |
C25 | H55 | 1.091080 |
C26 | H58 | 1.090760 |
C26 | H56 | 1.090053 |
C26 | H57 | 1.086260 |
CPCM Dielectric | -0.02720420Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1514.92674979 | Eh |
Nuclear Repulsion | 2655.75641074 | Eh |
Electronic Energy | -4170.68316053 | Eh |
One Electron Energy | -7350.79528531 | Eh |
Two Electron Energy | 3180.11212478 | Eh |
Potential Energy | -3024.02948073 | Eh |
Kinetic Energy | 1509.10273094 | Eh |
Virial Ratio | 2.00385926 | |
Dispersion correction | -0.029026390 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -21.46694 | 21.55232 | 0.08537 |
y | 14.54717 | -14.23332 | 0.31385 |
z | -12.61434 | 12.40660 | -0.20774 |
μ [Debye] | 0.98097 |
Total Energy | -1514.92674979 | Eh |
CPCM Dielectric | -0.0272042 | Eh |
Nuclear Repulsion | 2655.75641074 | Eh |
Dispersion correction | -0.029026390 | Eh |