GENERAL INFO

Title: RSX-r2SCAN-QIDH-NL_GMTKN55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499704
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C5H12
Calculation type: Single point
Method: DFT ( WR2SCAN )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H6 1.088838
C1 H9 1.089889
C1 H10 1.089889
C1 C2 1.522852
C2 H14 1.092351
C2 H13 1.092351
C2 C3 1.522625
C3 C4 1.522625
C3 H12 1.094020
C3 H11 1.094020
C4 C5 1.522852
C4 H7 1.092351
C4 H8 1.092351
C5 H16 1.089889
C5 H15 1.088838
C5 H17 1.089889

Total SCF energy

Value Units
Total Energy -197.25541057143946 Eh
Nuclear Repulsion 185.65446062405061 Eh
Electronic Energy -382.93841927829169 Eh
One Electron Energy -631.50901998547249 Eh
Two Electron Energy 248.57060070718083 Eh
Potential Energy -393.62520921308123 Eh
Kinetic Energy 196.36979864164181 Eh
Virial Ratio 2.00450991922344
MP2 Energy -197.59410777 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000462 -0.000000462
y -0.000000000 0.000000835 0.000000835
z 0.571273212 -0.604510793 -0.033237581
μ [Debye] 0.084483216

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -197.25541057 Eh
Final Single Point Energy -197.59410777 Eh
Nuclear Repulsion 185.65446062 Eh
<S^2> -0 (expected value: 0)
MP2 Energy -197.59410777 Eh

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