GENERAL INFO

Title: C_1_R_1_1_R_1_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486921
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH2
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 H3 1.164610
C1 H2 1.164551

Total SCF energy

Value Units
Total Energy -37.90627608 Eh
Nuclear Repulsion 5.67991255 Eh
Electronic Energy -43.58618863 Eh
One Electron Energy -56.27945048 Eh
Two Electron Energy 12.69326185 Eh
Potential Energy -75.74931417 Eh
Kinetic Energy 37.84303810 Eh
Virial Ratio 2.00167106
MP2 Energy -37.94968654 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00005 0.00003 0.00008
y -0.00184 0.00117 -0.00067
z 0.00000 -0.00000 -0.00000
μ [Debye] 0.00173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -37.90627608 Eh
Dispersion correction -0.00026859 Eh
Final Single Point Energy -37.94995513 Eh
Nuclear Repulsion 5.67991255 Eh
MP2 Energy -37.94968654 Eh

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