GENERAL INFO

Title: r2SCAN-QIDH-NL_tbu
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495266
Program: Orca 5.0.3 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C4H9
Calculation type: Single point
Method: DFT ( R2SCAN )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.492480
C1 C3 1.492487
C1 C4 1.492489
C2 H12 1.095747
C2 H11 1.105233
C2 H13 1.095747
C3 H6 1.095744
C3 H7 1.095747
C3 H5 1.105233
C4 H10 1.095745
C4 H9 1.095745
C4 H8 1.105232

Total SCF energy

Value Units
Total Energy -157.38908380 Eh
Nuclear Repulsion 125.40788456 Eh
Electronic Energy -282.79696836 Eh
One Electron Energy -458.56992459 Eh
Two Electron Energy 175.77295623 Eh
Potential Energy -314.04200635 Eh
Kinetic Energy 156.65292255 Eh
Virial Ratio 2.00469931
MP2 Energy -157.65754141 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00010 0.00012 0.00002
y -0.00003 0.00003 0.00000
z -0.75519 0.67462 -0.08057
μ [Debye] 0.20480

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -157.3890838 Eh
Final Single Point Energy -157.65754141 Eh
Nuclear Repulsion 125.40788456 Eh
<S^2> 0.759 (expected value: 0.75)
MP2 Energy -157.65754141 Eh

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