GENERAL INFO

Title: C_2_R_1_2_R_1_2_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487053
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H4
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 1.294540
C1 H3 1.116834
C2 H4 1.156418
C2 H5 1.158382
C2 H6 1.157456

Total SCF energy

Value Units
Total Energy -77.29946444 Eh
Nuclear Repulsion 33.17945879 Eh
Electronic Energy -110.47892323 Eh
One Electron Energy -159.53153246 Eh
Two Electron Energy 49.05260922 Eh
Potential Energy -154.39030470 Eh
Kinetic Energy 77.09084026 Eh
Virial Ratio 2.00270621
MP2 Energy -77.45298349 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.15828 1.53353 0.37525
y 0.02604 -0.02395 0.00209
z -0.04196 0.03816 -0.00380
μ [Debye] 0.95387

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -77.29946444 Eh
Dispersion correction -0.00129176 Eh
Final Single Point Energy -77.45427525 Eh
Nuclear Repulsion 33.17945879 Eh
MP2 Energy -77.45298349 Eh

Report data Creative Commons License
This HTML file Creative Commons License