GENERAL INFO

Title: pelargonic-acid_CONF93_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379137
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H18O2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H29 0.966441
O1 C11 1.338330
O2 C11 1.200059
C3 C4 1.526838
C3 H13 1.094318
C3 H12 1.094793
C3 C5 1.523303
C4 C6 1.526982
C4 H15 1.094634
C4 H14 1.094536
C5 H16 1.092974
C5 H17 1.096163
C5 C7 1.523494
C6 H18 1.094726
C6 H19 1.094624
C6 C8 1.523688
C7 H20 1.092269
C7 H21 1.093517
C7 C9 1.521304
C8 C10 1.521967
C8 H23 1.093452
C8 H22 1.094742
C9 H25 1.092804
C9 C11 1.506598
C9 H24 1.095682
C10 H27 1.091158
C10 H28 1.091388
C10 H26 1.090160

Total SCF energy

Value Units
Total Energy -504.34367624 Eh
Nuclear Repulsion 631.06120183 Eh
Electronic Energy -1135.40487806 Eh
One Electron Energy -1935.13152603 Eh
Two Electron Energy 799.72664797 Eh
Potential Energy -1006.32953474 Eh
Kinetic Energy 501.98585851 Eh
Virial Ratio 2.00469698
Dispersion correction -0.010215740 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.15605 -13.59549 -0.43944
y 10.75949 -10.59064 0.16885
z 0.14966 0.22654 0.37620
μ [Debye] 1.53172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34367624 Eh
Final Single Point Energy -504.35389198
Nuclear Repulsion 631.06120183 Eh
Dispersion correction -0.010215740 Eh

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