GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327261
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 1.535379
C1 H2 1.093318
C1 H19 1.094054
C1 C3 1.554188
C3 C5 1.514591
C3 H16 1.093773
C3 H4 1.090800
C5 H21 1.091013
C5 C6 1.378986
C6 H15 1.089508
C6 C7 1.493354
C7 C10 1.568747
C7 H9 1.093217
C7 H8 1.095168
C10 C13 1.542616
C10 H11 1.096170
C10 H12 1.093121
C13 H17 1.095049
C13 H20 1.100649
C13 C14 1.497253
C14 H18 1.093125

Total SCF energy

Value Units
Total Energy -311.17112850 Eh
Nuclear Repulsion 386.37718399 Eh
Electronic Energy -697.54831249 Eh
One Electron Energy -1172.96946296 Eh
Two Electron Energy 475.42115047 Eh
Potential Energy -620.92232012 Eh
Kinetic Energy 309.75119162 Eh
Virial Ratio 2.00458412
Dispersion correction -0.013756494 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55832 -0.70005 -0.14173
y 1.85073 -1.85221 -0.00148
z 0.19736 -0.36011 -0.16275
μ [Debye] 0.54857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.1711285 Eh
Final Single Point Energy -311.85968782
Nuclear Repulsion 386.37718399 Eh
Dispersion correction -0.013756494 Eh

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