GENERAL INFO

Title: /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT IPA_Prot_2mer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254907
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C6H17O2
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 1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.511166
C1 H3 1.091911
C1 H4 1.089997
C1 H2 1.089529
C5 C7 1.509209
C5 O11 1.485386
C5 H6 1.089699
C7 H8 1.092348
C7 H10 1.089320
C7 H9 1.088491
O11 H12 1.196816
O11 H13 0.962066
H12 O24 1.196096
C14 C18 1.511154
C14 H16 1.091911
C14 H17 1.089994
C14 H15 1.089529
C18 C20 1.509197
C18 O24 1.485477
C18 H19 1.089694
C20 H21 1.092346
C20 H23 1.089320
C20 H22 1.088489
O24 H25 0.962077

Total SCF energy

Value Units
Total Energy -389.13869666 Eh
Nuclear Repulsion 420.19779651 Eh
Electronic Energy -809.33649318 Eh
One Electron Energy -1348.88362993 Eh
Two Electron Energy 539.54713675 Eh
Potential Energy -776.30491132 Eh
Kinetic Energy 387.16621466 Eh
Virial Ratio 2.00509466
Dispersion correction -0.008171861 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00015 0.00184 0.00169
y 0.00077 -0.00099 -0.00021
z 0.12006 0.53492 0.65498
μ [Debye] 1.66484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -389.13869666 Eh
Nuclear Repulsion 420.19779651 Eh
Zero point vibrational energy 0.22868661 Eh
Dispersion correction -0.008171861 Eh

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