GENERAL INFO

Title: /Solvents ACN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200638
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

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 C3 1.456037
C1 N2 1.146548
C3 H6 1.088588
C3 H4 1.088586
C3 H5 1.088585

Total SCF energy

Value Units
Total Energy -132.76017161 Eh
Nuclear Repulsion 57.73747482 Eh
Electronic Energy -190.49764643 Eh
One Electron Energy -292.17092830 Eh
Two Electron Energy 101.67328187 Eh
Potential Energy -264.88677165 Eh
Kinetic Energy 132.12660004 Eh
Virial Ratio 2.00479519
Dispersion correction -0.000406522 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.65933 3.07017 -1.58917
y 0.00000 -0.00003 -0.00003
z 0.00000 0.00001 0.00001
μ [Debye] 4.03934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -132.76017161 Eh
Final Single Point Energy -132.7648477
Nuclear Repulsion 57.73747482 Eh
Zero point vibrational energy 0.0457271 Eh
Dispersion correction -0.000406522 Eh

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