GENERAL INFO

Title: 1-buten-3-ium
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315304
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C4H7
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 C2 1.362216
C1 H5 1.083968
C1 H6 1.082874
C2 C3 1.393609
C2 H7 1.082723
C3 C4 1.449097
C3 H8 1.088128
C4 H9 1.098609
C4 H10 1.098553
C4 H11 1.085536

Total SCF energy

Value Units
Total Energy -155.83388124 Eh
Nuclear Repulsion 110.52613810 Eh
Electronic Energy -266.36001935 Eh
One Electron Energy -419.91370794 Eh
Two Electron Energy 153.55368859 Eh
Potential Energy -311.21201420 Eh
Kinetic Energy 155.37813295 Eh
Virial Ratio 2.00293316
MP2 Energy -156.16514782 Eh
Dispersion correction -0.004165749 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.62913 2.02200 0.39287
y -0.45488 0.16608 -0.28880
z 0.07841 -0.13203 -0.05361
μ [Debye] 1.24686

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -155.83388124 Eh
Final Single Point Energy -156.16931357
Nuclear Repulsion 110.5261381 Eh
MP2 Energy -156.16514782 Eh
Dispersion correction -0.004165749 Eh

Report data Creative Commons License
This HTML file Creative Commons License