GENERAL INFO

Program: Orca 3.0.1 - RELEASE
Formula: C 1 H 4
Calculation type: Single point
Method: DFT ( VWN5 )

JOB |

Atomic coordinates

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H3 1.090000
C1 H2 1.090000
C1 H4 1.090000
C1 H5 1.090000

Total SCF energy

Value Units
Total Energy -40.11405188 Eh
Nuclear Repulsion 13.43538919 Eh
Electronic Energy -53.54944107 Eh
One Electron Energy -79.82542957 Eh
Two Electron Energy 26.27598850 Eh
Potential Energy -79.87352274 Eh
Kinetic Energy 39.75947086 Eh
Virial Ratio 2.00891815

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00001 -0.00001
y -0.00000 -0.00001 -0.00001
z -0.00000 -0.00000 -0.00000
μ [Debye] 0.00002

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
C(0) 256.200 -119.700 136.500
H(1) 29.700 2.400 32.000
H(2) 29.700 2.400 32.000
H(3) 29.700 2.400 32.000
H(4) 29.700 2.400 32.000

Final results

Total Energy -40.11405188 Eh
Nuclear Repulsion 13.43538919 Eh

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