GENERAL INFO

Title: benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326667
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86/2013 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C14 1.472656
C1 H2 1.093780
C1 H19 1.090686
C1 C3 1.675359
C3 H4 1.092097
C3 H16 1.092840
C3 C5 1.508691
C5 H21 1.092211
C5 C6 1.370688
C6 C7 1.505152
C6 H15 1.094590
C7 C10 1.615394
C7 H8 1.095035
C7 H9 1.091972
C10 C13 1.539171
C10 H12 1.091641
C10 H11 1.094987
C13 H17 1.200902
C13 H20 1.096050
C13 C14 1.411742
C14 H18 1.094448

Total SCF energy

Value Units
Total Energy -311.09603492 Eh
Nuclear Repulsion 381.64974659 Eh
Electronic Energy -692.74578151 Eh
One Electron Energy -1163.42277481 Eh
Two Electron Energy 470.67699330 Eh
Potential Energy -621.02819105 Eh
Kinetic Energy 309.93215613 Eh
Virial Ratio 2.00375527
MP2 Energy -311.79170762 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.01882 -0.42695 -0.40813
y 0.38585 0.22239 0.60824
z 0.21913 -0.30793 -0.08881
μ [Debye] 1.87545

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.09603492 Eh
Final Single Point Energy -311.79170762
Nuclear Repulsion 381.64974659 Eh
MP2 Energy -311.79170762 Eh

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