GENERAL INFO

Title: /Kinetics_Simulations/Neutral_IPA/DFT IPA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254882
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C3H8O
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C5 1.520813
C1 H3 1.092488
C1 H4 1.091341
C1 H2 1.091224
C5 C7 1.515055
C5 O11 1.422495
C5 H6 1.098547
C7 H9 1.091297
C7 H10 1.090508
C7 H8 1.089482
O11 H12 0.956654

Total SCF energy

Value Units
Total Energy -194.38439221 Eh
Nuclear Repulsion 134.74748699 Eh
Electronic Energy -329.13187919 Eh
One Electron Energy -529.66814918 Eh
Two Electron Energy 200.53626999 Eh
Potential Energy -387.73919735 Eh
Kinetic Energy 193.35480514 Eh
Virial Ratio 2.00532486
Dispersion correction -0.002355015 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.49621 -0.04409 0.45212
y -3.36429 3.07941 -0.28488
z 0.29827 0.03457 0.33284
μ [Debye] 1.60022

Quadrupole moment

NUC ELEC TOTAL
xx 127.28476 -146.16473 -0.54541
yy .78259 -0.30013 108.42992
zz -128.34405 -0.36144 0.10348
xy 0.92664 22.72667 -42.63604
xz -0.75 -0.61 -0.22
yz 0.43455 1.49375 6
1/3 trace 35.995997
Anisotropy 131.783806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -194.38439221 Eh
Nuclear Repulsion 134.74748699 Eh
Zero point vibrational energy 0.10877679 Eh
Dispersion correction -0.002355015 Eh

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