GENERAL INFO

Title: /2-Butanol 2-But_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479339
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H11O
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 C2 1.563856
C1 H5 1.088368
C1 H4 1.089315
C1 H3 1.089181
C2 C6 1.440479
C2 H10 1.088526
C2 H9 1.101554
C6 C7 1.440289
C6 H8 1.096435
C7 H12 1.087839
C7 H13 1.092052
C7 H11 1.113164
O14 H16 0.961114
O14 H15 0.961120

Total SCF energy

Value Units
Total Energy -234.15536550 Eh
Nuclear Repulsion 179.46317715 Eh
Electronic Energy -413.61854265 Eh
One Electron Energy -662.64326172 Eh
Two Electron Energy 249.02471907 Eh
Potential Energy -467.19752218 Eh
Kinetic Energy 233.04215668 Eh
Virial Ratio 2.00477686

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.30152 0.90687 0.60535
y 1.22580 -1.38096 -0.15515
z -1.09607 0.97881 -0.11726
μ [Debye] 1.61614

Quadrupole moment

NUC ELEC TOTAL
xx 275.32746 -289.85776 -14.53030
yy 326.35344 -338.31082 -11.95738
zz 65.42551 -83.96403 -18.53852
xy 52.28103 -49.00130 3.27973
xz -62.94081 60.11973 -2.82108
yz -55.50775 53.92359 -1.58416
1/3 trace -15.008733
Anisotropy 9.832224

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -234.1553655 Eh
Dispersion correction -0.01670919 Eh
Final Single Point Energy -234.17210379 Eh
Nuclear Repulsion 179.46317715 Eh
Zero point vibrational energy 0.14239564 Eh
Total enthalpy -234.01956893 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01140172 Eh
Rotational entropy 0.01295399 Eh
Translational entropy 0.01846628 Eh
Final entropy 0.04282199 Eh
Final Gibbs free energy -234.06325566 Eh

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