GENERAL INFO

Title: METHCHLORETHAMINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285889
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H12Cl2N
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
C1 Cl19 1.776901
C1 C4 1.516044
C1 H2 1.087029
C1 H3 1.086830
C4 N13 1.496572
C4 H6 1.090641
C4 H5 1.088691
C7 C10 1.516035
C7 N13 1.496571
C7 H8 1.090642
C7 H9 1.088693
C10 Cl20 1.776900
C10 H12 1.087030
C10 H11 1.086830
N13 C15 1.487545
N13 H14 1.029789
C15 H18 1.087813
C15 H17 1.085556
C15 H16 1.085554

Total SCF energy

Value Units
Total Energy -1172.72556828 Eh
Nuclear Repulsion 558.38095849 Eh
Electronic Energy -1731.10652678 Eh
One Electron Energy -2706.16563612 Eh
Two Electron Energy 975.05910934 Eh
Potential Energy -2342.57503890 Eh
Kinetic Energy 1169.84947062 Eh
Virial Ratio 2.00245852
Dispersion correction -0.008079329 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00045 0.00059 0.00014
y -16.18414 13.53693 -2.64721
z 0.85204 -0.87068 -0.01863
μ [Debye] 6.72884

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1172.72556828 Eh
Final Single Point Energy -1172.73538242
Nuclear Repulsion 558.38095849 Eh
Zero point vibrational energy 0.17720928 Eh
Dispersion correction -0.008079329 Eh
Total enthalpy -1172.54756366 Eh
Final Gibbs free energy -1172.59357033 Eh

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