GENERAL INFO

Title: 1-buten-3-ium+2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315302
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 -156.05360268 Eh
Nuclear Repulsion 110.52613810 Eh
Electronic Energy -266.57974078 Eh
One Electron Energy -434.25454827 Eh
Two Electron Energy 167.67480749 Eh
Potential Energy -311.92190515 Eh
Kinetic Energy 155.86830248 Eh
Virial Ratio 2.00118883
MP2 Energy -156.42359545 Eh
Dispersion correction -0.004165749 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.62913 0.48026 -1.14887
y -0.45488 0.61077 0.15589
z 0.07841 0.01854 0.09695
μ [Debye] 2.95725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -156.05360268 Eh
Final Single Point Energy -156.4277612
Nuclear Repulsion 110.5261381 Eh
MP2 Energy -156.42359545 Eh
Dispersion correction -0.004165749 Eh

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