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 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 1

Bond distances

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

Total SCF energy

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

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

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

Quadrupole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

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

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