GENERAL INFO

Title: chlorobutane+2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319929
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 1
Charge -2

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 -616.92922945 Eh
Nuclear Repulsion 219.58827373 Eh
Electronic Energy -836.51750318 Eh
One Electron Energy -1296.71726170 Eh
Two Electron Energy 460.19975852 Eh
Potential Energy -1233.74321757 Eh
Kinetic Energy 616.81398812 Eh
Virial Ratio 2.00018683
MP2 Energy -617.44128439 Eh
Dispersion correction -0.006399865 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-2

Dipole moment

NUC ELEC TOTAL
x 14.39316 -18.55271 -4.15955
y -7.33904 10.04693 2.70789
z 1.83873 -2.29092 -0.45219
μ [Debye] 12.66799

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.92922945 Eh
Final Single Point Energy -617.44768426
Nuclear Repulsion 219.58827373 Eh
MP2 Energy -617.44128439 Eh
Dispersion correction -0.006399865 Eh

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