GENERAL INFO

Title: benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_75
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325404
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 1.487464
C1 H2 1.095950
C1 H19 1.095120
C1 C3 1.577626
C3 H4 1.093733
C3 H16 1.094808
C3 C5 1.522657
C5 H21 1.091138
C5 C6 1.350283
C6 C7 1.493698
C6 H15 1.091849
C7 C10 1.563031
C7 H8 1.094931
C7 H9 1.095246
C10 H12 1.093704
C10 H11 1.096135
C10 C13 1.577826
C13 H17 1.092647
C13 H20 1.109301
C13 C14 1.457082
C14 H18 1.094781

Total SCF energy

Value Units
Total Energy -311.15602490 Eh
Nuclear Repulsion 380.39487109 Eh
Electronic Energy -691.55089599 Eh
One Electron Energy -1161.20345027 Eh
Two Electron Energy 469.65255429 Eh
Potential Energy -621.15315841 Eh
Kinetic Energy 309.99713351 Eh
Virial Ratio 2.00373839
MP2 Energy -311.83585522 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.47501 -1.03945 -0.56444
y 1.94834 -0.73039 1.21795
z 0.14615 -0.32524 -0.17908
μ [Debye] 3.44231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.1560249 Eh
Final Single Point Energy -311.83585522
Nuclear Repulsion 380.39487109 Eh
MP2 Energy -311.83585522 Eh

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