GENERAL INFO

Title: benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_66
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324016
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 1.465317
C1 H2 1.096236
C1 H19 1.093383
C1 C3 1.617578
C3 H4 1.094022
C3 H16 1.094159
C3 C5 1.522094
C5 H21 1.090486
C5 C6 1.343234
C6 C7 1.495963
C6 H15 1.093307
C7 C10 1.562374
C7 H8 1.094856
C7 H9 1.095311
C10 C13 1.582453
C10 H12 1.093492
C10 H11 1.095791
C13 H17 1.091959
C13 H20 1.111799
C13 C14 1.452882
C14 H18 1.094796

Total SCF energy

Value Units
Total Energy -311.15017981 Eh
Nuclear Repulsion 379.60934907 Eh
Electronic Energy -690.75952888 Eh
One Electron Energy -1159.65554710 Eh
Two Electron Energy 468.89601822 Eh
Potential Energy -621.14341784 Eh
Kinetic Energy 309.99323803 Eh
Virial Ratio 2.00373215
MP2 Energy -311.82944975 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.39490 -1.06787 -0.67297
y 1.98111 -0.56099 1.42012
z 0.16094 -0.34407 -0.18313
μ [Debye] 4.02148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.15017981 Eh
Final Single Point Energy -311.82944975
Nuclear Repulsion 379.60934907 Eh
MP2 Energy -311.82944975 Eh

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