GENERAL INFO

Title: benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326542
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 1.482496
C1 H2 1.093874
C1 H19 1.090838
C1 C3 1.662969
C3 H4 1.091854
C3 H16 1.093451
C3 C5 1.513808
C5 H21 1.092237
C5 C6 1.372631
C6 C7 1.505478
C6 H15 1.094547
C7 C10 1.618462
C7 H8 1.094780
C7 H9 1.091803
C10 C13 1.536961
C10 H12 1.091525
C10 H11 1.094938
C13 H17 1.244577
C13 H20 1.094402
C13 C14 1.400758
C14 H18 1.094465

Total SCF energy

Value Units
Total Energy -311.09677050 Eh
Nuclear Repulsion 382.01747922 Eh
Electronic Energy -693.11424972 Eh
One Electron Energy -1164.09238943 Eh
Two Electron Energy 470.97813971 Eh
Potential Energy -621.02423206 Eh
Kinetic Energy 309.92746156 Eh
Virial Ratio 2.00377285
MP2 Energy -311.79349048 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00435 -0.26981 -0.26546
y 0.25313 0.17163 0.42476
z 0.13638 -0.21499 -0.07861
μ [Debye] 1.28873

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.0967705 Eh
Final Single Point Energy -311.79349048
Nuclear Repulsion 382.01747922 Eh
MP2 Energy -311.79349048 Eh

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