GENERAL INFO

Title: CHOLINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286083
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H14NO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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
N1 C3 1.515270
N1 C4 1.498513
N1 C2 1.493394
N1 C5 1.491105
C2 H8 1.087387
C2 H6 1.087222
C2 H7 1.087069
C3 C17 1.514397
C3 H9 1.089673
C3 H10 1.089216
C4 H13 1.087323
C4 H12 1.087159
C4 H11 1.083993
C5 H16 1.087629
C5 H15 1.087078
C5 H14 1.086077
C17 O18 1.406371
C17 H19 1.094884
C17 H20 1.094491
O18 H21 0.957599

Total SCF energy

Value Units
Total Energy -328.73114157 Eh
Nuclear Repulsion 361.45542909 Eh
Electronic Energy -690.18657065 Eh
One Electron Energy -1149.86056818 Eh
Two Electron Energy 459.67399753 Eh
Potential Energy -655.63196220 Eh
Kinetic Energy 326.90082063 Eh
Virial Ratio 2.00559901
Dispersion correction -0.007260921 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.79794 3.15972 -0.63822
y -1.05400 0.61800 -0.43599
z 0.66660 -0.49183 0.17477
μ [Debye] 2.01422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -328.73114157 Eh
Final Single Point Energy -328.73952143
Nuclear Repulsion 361.45542909 Eh
Zero point vibrational energy 0.19936142 Eh
Dispersion correction -0.007260921 Eh
Total enthalpy -328.53058809 Eh
Final Gibbs free energy -328.5720278 Eh

Report data Creative Commons License
This HTML file Creative Commons License