Title: | pyributicarb_CONF49_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254295 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C18H22N2O2S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C16 | 1.650043 |
O2 | C13 | 1.382128 |
O2 | C16 | 1.336572 |
O3 | C23 | 1.419895 |
O3 | C21 | 1.332884 |
N4 | C18 | 1.455376 |
N4 | C17 | 1.421556 |
N4 | C16 | 1.341989 |
N5 | C17 | 1.325681 |
N5 | C21 | 1.315570 |
C6 | C10 | 1.534037 |
C6 | C8 | 1.533501 |
C6 | C9 | 1.527223 |
C6 | C7 | 1.525200 |
C7 | C11 | 1.396590 |
C7 | C12 | 1.392677 |
C8 | H24 | 1.092227 |
C8 | H25 | 1.091791 |
C8 | H26 | 1.090950 |
C9 | H27 | 1.091799 |
C9 | H29 | 1.091656 |
C9 | H28 | 1.091443 |
C10 | H31 | 1.092326 |
C10 | H30 | 1.091877 |
C10 | H32 | 1.091232 |
C11 | C13 | 1.380116 |
C11 | H33 | 1.083558 |
C12 | C14 | 1.390306 |
C12 | H34 | 1.081073 |
C13 | C15 | 1.383363 |
C14 | C15 | 1.384136 |
C14 | H35 | 1.082396 |
C15 | H36 | 1.082311 |
C17 | C19 | 1.380844 |
C18 | H37 | 1.089227 |
C18 | H38 | 1.088269 |
C18 | H39 | 1.085657 |
C19 | C20 | 1.392234 |
C19 | H40 | 1.080385 |
C20 | C22 | 1.377037 |
C20 | H41 | 1.082061 |
C21 | C22 | 1.398490 |
C22 | H42 | 1.081410 |
C23 | H45 | 1.091302 |
C23 | H43 | 1.091216 |
C23 | H44 | 1.087597 |
CPCM Dielectric | -0.02345220Eh |
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 | -1357.41776897 | Eh |
Nuclear Repulsion | 2049.18601705 | Eh |
Electronic Energy | -3406.60378602 | Eh |
One Electron Energy | -5926.05872619 | Eh |
Two Electron Energy | 2519.45494017 | Eh |
Potential Energy | -2709.90768808 | Eh |
Kinetic Energy | 1352.48991911 | Eh |
Virial Ratio | 2.00364354 | |
Dispersion correction | -0.021408612 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 13.61583 | -12.39342 | 1.22241 |
y | 17.70610 | -18.77754 | -1.07144 |
z | 4.35159 | -3.47285 | 0.87874 |
μ [Debye] | 4.69681 |
Total Energy | -1357.41776897 | Eh |
CPCM Dielectric | -0.0234522 | Eh |
Nuclear Repulsion | 2049.18601705 | Eh |
Dispersion correction | -0.021408612 | Eh |