Title: | /1-Heptanol 1-Hept_TS5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479381 |
Program: | Orca 5.0.4 - RELEASE |
Author: | Haack, Alexander |
Formula: | C7H17O |
Calculation type: | Geometry optimization TS |
Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | H3 | 1.172438 |
C1 | C5 | 1.511752 |
C1 | H4 | 1.093353 |
C1 | C2 | 1.527266 |
C2 | C6 | 1.531765 |
C2 | H11 | 1.088789 |
C2 | H10 | 1.091983 |
C5 | H14 | 1.097647 |
C5 | C13 | 1.526762 |
C5 | H12 | 1.094223 |
C6 | H9 | 1.089736 |
C6 | C8 | 1.496816 |
C6 | H7 | 1.089560 |
C8 | H21 | 1.082549 |
C8 | H22 | 1.084957 |
C13 | H15 | 1.096216 |
C13 | H16 | 1.094540 |
C13 | C17 | 1.525588 |
C17 | H18 | 1.092473 |
C17 | H19 | 1.090328 |
C17 | H20 | 1.092283 |
O23 | H25 | 0.961826 |
O23 | H24 | 0.961973 |
Value | Units | |
---|---|---|
Total Energy | -352.17892728 | Eh |
Nuclear Repulsion | 389.55944081 | Eh |
Electronic Energy | -741.73836808 | Eh |
One Electron Energy | -1235.42585735 | Eh |
Two Electron Energy | 493.68748927 | Eh |
Potential Energy | -702.58842878 | Eh |
Kinetic Energy | 350.40950151 | Eh |
Virial Ratio | 2.00504959 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -3.61471 | 5.26055 | 1.64585 |
y | 2.40713 | -4.45486 | -2.04774 |
z | 0.45180 | 0.02518 | 0.47698 |
μ [Debye] | 6.78691 |
NUC | ELEC | TOTAL | |
---|---|---|---|
xx | 990.88367 | -1015.44140 | -24.55773 |
yy | 726.75542 | -747.53803 | -20.78261 |
zz | 203.37091 | -233.91937 | -30.54846 |
xy | -742.80510 | 729.38265 | -13.42244 |
xz | 12.71989 | -9.28632 | 3.43357 |
yz | -111.85455 | 106.14563 | -5.70892 |
1/3 trace | -25.296267 |
Anisotropy | 27.320053 |
Total Energy | -352.17892728 | Eh |
Dispersion correction | -0.0341388 | Eh |
Final Single Point Energy | -352.20918875 | Eh |
Nuclear Repulsion | 389.55944081 | Eh |
Zero point vibrational energy | 0.23070912 | Eh |
Total enthalpy | -351.97007665 | Eh |
Electronic entropy | 0 | Eh |
Vibrational entropy | 0.015942 | Eh |
Rotational entropy | 0.01415787 | Eh |
Translational entropy | 0.01909617 | Eh |
Final entropy | 0.04919604 | Eh |
Final Gibbs free energy | -352.0200801 | Eh |