GENERAL INFO

Title: chlorobutene+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319931
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C4H7Cl
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 1.490871
C1 H8 1.091704
C1 H7 1.091670
C1 H6 1.089272
C2 C3 1.328225
C2 H9 1.087103
C3 C4 1.484067
C3 H10 1.085411
C4 Cl5 1.801893
C4 H11 1.089065
C4 H12 1.088632

Total SCF energy

Value Units
Total Energy -615.95117654 Eh
Nuclear Repulsion 202.07934208 Eh
Electronic Energy -818.03051862 Eh
One Electron Energy -1255.34528905 Eh
Two Electron Energy 437.31477043 Eh
Potential Energy -1231.60129089 Eh
Kinetic Energy 615.65011435 Eh
Virial Ratio 2.00048902
MP2 Energy -616.42564858 Eh
Dispersion correction -0.005818668 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 11.94276 -12.24264 -0.29988
y -5.39887 5.22115 -0.17772
z -1.33230 1.33399 0.00169
μ [Debye] 0.88605

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -615.95117654 Eh
Final Single Point Energy -616.43146724
Nuclear Repulsion 202.07934208 Eh
<S^2> 0.763 (expected value: 0.75)
MP2 Energy -616.42564858 Eh
Dispersion correction -0.005818668 Eh

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