GENERAL INFO

Title: /2-Butanol 2-But_carbcat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479334
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H9
Calculation type: Geometry optimization Minimum
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 H5 1.088308
C1 C2 1.523415
C1 H4 1.090719
C1 H3 1.090236
C2 H10 1.139320
C2 C6 1.424719
C2 H9 1.091496
C6 C7 1.447062
C6 H8 1.092502
C7 H13 1.109339
C7 H11 1.092807
C7 H12 1.087901

Total SCF energy

Value Units
Total Energy -157.62613126 Eh
Nuclear Repulsion 122.24188444 Eh
Electronic Energy -279.86801569 Eh
One Electron Energy -444.49486818 Eh
Two Electron Energy 164.62685248 Eh
Potential Energy -314.32103346 Eh
Kinetic Energy 156.69490220 Eh
Virial Ratio 2.00594294

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.25398 0.92473 0.67075
y 0.16341 -0.39903 -0.23562
z 0.12265 -0.46430 -0.34165
μ [Debye] 2.00488

Quadrupole moment

NUC ELEC TOTAL
xx 250.46810 -261.71805 -11.24994
yy 60.70165 -75.52953 -14.82788
zz 35.96665 -51.84095 -15.87429
xy -89.03119 86.15544 -2.87575
xz -35.78397 34.71532 -1.06866
yz 23.15218 -22.11101 1.04117
1/3 trace -13.984037
Anisotropy 7.009183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -157.62613126 Eh
Dispersion correction -0.01431875 Eh
Final Single Point Energy -157.67600933 Eh
Nuclear Repulsion 122.24188444 Eh
Zero point vibrational energy 0.11764044 Eh
Total enthalpy -157.51712314 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00541797 Eh
Rotational entropy 0.01154459 Eh
Translational entropy 0.01807801 Eh
Final entropy 0.03504057 Eh
Final Gibbs free energy -157.55133487 Eh

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