GENERAL INFO

Title: pelargonic-acid_CONF172_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379196
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 0.965898
O1 C11 1.340774
O2 C11 1.199280
C3 C4 1.527080
C3 H12 1.094397
C3 H13 1.094436
C3 C5 1.523536
C4 H15 1.094280
C4 C6 1.527227
C4 H14 1.094241
C5 H16 1.095458
C5 C7 1.523605
C5 H17 1.094515
C6 H19 1.094467
C6 H18 1.094523
C6 C8 1.524077
C7 H21 1.092360
C7 H20 1.093356
C7 C9 1.529004
C8 H23 1.094672
C8 C10 1.521996
C8 H22 1.093710
C9 H24 1.089966
C9 H25 1.094144
C9 C11 1.505885
C10 H28 1.090234
C10 H27 1.091287
C10 H26 1.091224

Total SCF energy

Value Units
Total Energy -504.34222536 Eh
Nuclear Repulsion 635.59647215 Eh
Electronic Energy -1139.93869752 Eh
One Electron Energy -1943.99125954 Eh
Two Electron Energy 804.05256202 Eh
Potential Energy -1006.32682613 Eh
Kinetic Energy 501.98460076 Eh
Virial Ratio 2.00469661
Dispersion correction -0.010472158 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.15774 -13.08462 0.07311
y 10.19581 -9.83754 0.35827
z 2.81946 -2.13488 0.68458
μ [Debye] 1.97273

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34222536 Eh
Final Single Point Energy -504.35269752
Nuclear Repulsion 635.59647215 Eh
Dispersion correction -0.010472158 Eh

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