GENERAL INFO

Title: chlorobutane+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319928
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C4H9Cl
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.522075
C1 H6 1.090860
C1 H7 1.090731
C1 H8 1.089745
C2 C3 1.525141
C2 H10 1.094127
C2 H9 1.094095
C3 C4 1.513514
C3 H12 1.092762
C3 H11 1.092747
C4 Cl5 1.792232
C4 H14 1.089499
C4 H13 1.089399

Total SCF energy

Value Units
Total Energy -617.15691413 Eh
Nuclear Repulsion 219.58827373 Eh
Electronic Energy -836.74518786 Eh
One Electron Energy -1289.69833629 Eh
Two Electron Energy 452.95314842 Eh
Potential Energy -1233.80876694 Eh
Kinetic Energy 616.65185281 Eh
Virial Ratio 2.00081904
MP2 Energy -617.64369893 Eh
Dispersion correction -0.006399865 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 14.39316 -15.04337 -0.65021
y -7.33904 8.88421 1.54517
z 1.83873 -1.74893 0.08981
μ [Debye] 4.26719

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -617.15691413 Eh
Final Single Point Energy -617.6500988
Nuclear Repulsion 219.58827373 Eh
<S^2> 0.751 (expected value: 0.75)
MP2 Energy -617.64369893 Eh
Dispersion correction -0.006399865 Eh

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