GENERAL INFO

Title: ACN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216801
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C2H3N
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 C2 1.456049
C1 N6 1.146543
C2 H3 1.088596
C2 H4 1.088581
C2 H5 1.088581

Total SCF energy

Value Units
Total Energy -132.76389573 Eh
Nuclear Repulsion 58.31973894 Eh
Electronic Energy -191.08363467 Eh
One Electron Energy -293.34645959 Eh
Two Electron Energy 102.26282491 Eh
Potential Energy -264.84613791 Eh
Kinetic Energy 132.08224218 Eh
Virial Ratio 2.00516083
Dispersion correction -0.000406524 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.38592 -2.88994 1.49598
y 1.57249 -1.03629 0.53620
z 0.00012 -0.00010 0.00002
μ [Debye] 4.03935

Quadrupole moment

NUC ELEC TOTAL
xx 97.07317 -111.61515 -0.94137
yy -0.33737 -0.00004 17.36046
zz -30.58902 -0.29050 0.81065
xy -0.50838 5.60894 -18.64384
xz -0.17 0.47 0.86
yz 32.78512 -33.32519 1
1/3 trace 5.743247
Anisotropy 36.796175

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -132.76389573 Eh
Nuclear Repulsion 58.31973894 Eh
Zero point vibrational energy 0.04572659 Eh
Dispersion correction -0.000406524 Eh

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