GENERAL INFO

Title: benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326141
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 1.506175
C1 H2 1.094186
C1 H19 1.091350
C1 C3 1.634144
C3 H4 1.091396
C3 H16 1.094527
C3 C5 1.523655
C5 H17 1.427694
C5 H21 1.092748
C5 C6 1.375693
C6 C7 1.509459
C6 H15 1.094115
C7 C10 1.625148
C7 H8 1.094274
C7 H9 1.091477
C10 C13 1.528051
C10 H12 1.091468
C10 H11 1.094695
C13 H17 1.387600
C13 H20 1.093146
C13 C14 1.378268
C14 H18 1.093857

Total SCF energy

Value Units
Total Energy -311.10275266 Eh
Nuclear Repulsion 382.76442415 Eh
Electronic Energy -693.86717681 Eh
One Electron Energy -1165.45128566 Eh
Two Electron Energy 471.58410885 Eh
Potential Energy -621.03708285 Eh
Kinetic Energy 309.93433018 Eh
Virial Ratio 2.00376990
MP2 Energy -311.79931768 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00848 -0.01640 -0.02488
y 0.02045 0.01125 0.03170
z -0.05341 0.01145 -0.04196
μ [Debye] 0.14788

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.10275266 Eh
Final Single Point Energy -311.79931768
Nuclear Repulsion 382.76442415 Eh
MP2 Energy -311.79931768 Eh

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