GENERAL INFO

Title: benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326792
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 1.475932
C1 H2 1.093798
C1 H19 1.090734
C1 C3 1.671109
C3 H4 1.092021
C3 H16 1.093041
C3 C5 1.510400
C5 H21 1.092238
C5 C6 1.371327
C6 C7 1.505315
C6 H15 1.094581
C7 C10 1.616341
C7 H8 1.094954
C7 H9 1.091922
C10 C13 1.538520
C10 H12 1.091598
C10 H11 1.094981
C13 H17 1.213689
C13 H20 1.095178
C13 C14 1.408065
C14 H18 1.094458

Total SCF energy

Value Units
Total Energy -311.09609329 Eh
Nuclear Repulsion 381.77307464 Eh
Electronic Energy -692.86916793 Eh
One Electron Energy -1163.64682547 Eh
Two Electron Energy 470.77765754 Eh
Potential Energy -621.02704443 Eh
Kinetic Energy 309.93095115 Eh
Virial Ratio 2.00375936
MP2 Energy -311.7921741 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.01399 -0.37472 -0.36072
y 0.34078 0.20895 0.54973
z 0.19135 -0.27733 -0.08598
μ [Debye] 1.68550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.09609329 Eh
Final Single Point Energy -311.7921741
Nuclear Repulsion 381.77307464 Eh
MP2 Energy -311.7921741 Eh

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