GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327214
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 1.443539
C1 H2 1.093394
C1 H19 1.090106
C1 C3 1.714124
C3 H4 1.092525
C3 H16 1.091227
C3 C5 1.493908
C5 H21 1.091603
C5 C6 1.362348
C6 C7 1.505770
C6 H15 1.094499
C7 C10 1.603166
C7 H8 1.095551
C7 H9 1.092560
C10 C13 1.545309
C10 H12 1.092291
C10 H11 1.095107
C13 H17 1.119366
C13 H20 1.101827
C13 C14 1.444243
C14 H18 1.093821

Total SCF energy

Value Units
Total Energy -311.07556570 Eh
Nuclear Repulsion 380.60832536 Eh
Electronic Energy -691.68389106 Eh
One Electron Energy -1161.49126759 Eh
Two Electron Energy 469.80737653 Eh
Potential Energy -620.77919521 Eh
Kinetic Energy 309.70362951 Eh
Virial Ratio 2.00442984
Dispersion correction -0.012025435 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.07513 -0.80757 -0.73244
y 0.87611 -0.02200 0.85412
z 0.39056 -0.44348 -0.05292
μ [Debye] 2.86309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.0755657 Eh
Final Single Point Energy -311.78637335
Nuclear Repulsion 380.60832536 Eh
Dispersion correction -0.012025435 Eh

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