GENERAL INFO

Title: benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326994
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86 )

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 1.528800
C1 H2 1.093412
C1 H19 1.094594
C1 C3 1.554782
C3 C5 1.514026
C3 H16 1.093961
C3 H4 1.091113
C5 H21 1.091227
C5 C6 1.375573
C6 H15 1.089576
C6 C7 1.492765
C7 C10 1.568355
C7 H9 1.093349
C7 H8 1.095172
C10 C13 1.545077
C10 H11 1.096329
C10 H12 1.093172
C13 H17 1.094853
C13 H20 1.101819
C13 C14 1.491718
C14 H18 1.092948

Total SCF energy

Value Units
Total Energy -311.18150013 Eh
Nuclear Repulsion 385.59551521 Eh
Electronic Energy -696.77701533 Eh
One Electron Energy -1171.45444789 Eh
Two Electron Energy 474.67743256 Eh
Potential Energy -621.19777709 Eh
Kinetic Energy 310.01627697 Eh
Virial Ratio 2.00375859
MP2 Energy -311.8661764 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56170 -0.75946 -0.19775
y 1.85360 -1.73551 0.11809
z 0.18900 -0.37562 -0.18661
μ [Debye] 0.75349

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.18150013 Eh
Final Single Point Energy -311.86617639
Nuclear Repulsion 385.59551521 Eh
MP2 Energy -311.8661764 Eh

Report data Creative Commons License
This HTML file Creative Commons License