GENERAL INFO

Title: /1-Butanol 1-But_carbcat3n4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479351
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 H4 1.101805
C1 H3 1.085067
C1 H13 1.086764
C1 C2 1.630025
C2 H5 1.084271
C2 H7 1.083500
C2 C6 1.412760
C6 H8 1.088771
C6 C9 1.468947
C9 H12 1.101601
C9 H10 1.088781
C9 H11 1.090063

Total SCF energy

Value Units
Total Energy -157.65489073 Eh
Nuclear Repulsion 128.80379786 Eh
Electronic Energy -286.45868859 Eh
One Electron Energy -457.28877695 Eh
Two Electron Energy 170.83008836 Eh
Potential Energy -314.48812094 Eh
Kinetic Energy 156.83323021 Eh
Virial Ratio 2.00523907

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.61630 -0.59600 0.02030
y 1.12176 -1.10361 0.01815
z 0.37341 -0.61849 -0.24508
μ [Debye] 0.62677

Quadrupole moment

NUC ELEC TOTAL
xx 143.84357 -156.57376 -12.73018
yy 91.93615 -106.42018 -14.48403
zz 36.26816 -51.80943 -15.54127
xy -52.09204 50.07912 -2.01292
xz 18.98904 -18.51718 0.47186
yz -10.10758 9.89569 -0.21189
1/3 trace -14.251827
Anisotropy 4.359607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -157.65489073 Eh
Dispersion correction -0.01518883 Eh
Final Single Point Energy -157.67720911 Eh
Nuclear Repulsion 128.80379786 Eh
Zero point vibrational energy 0.11991345 Eh
Total enthalpy -157.54346482 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00498424 Eh
Rotational entropy 0.01152009 Eh
Translational entropy 0.01807801 Eh
Final entropy 0.03458234 Eh
Final Gibbs free energy -157.57843426 Eh

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