GENERAL INFO

Title: pelargonic-acid_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379189
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 C11 1.339282
O1 H29 0.966079
O2 C11 1.199327
C3 H12 1.094288
C3 C4 1.524289
C3 H13 1.095286
C3 C5 1.525345
C4 H14 1.095850
C4 H15 1.094162
C4 C6 1.523533
C5 C7 1.524153
C5 H17 1.094672
C5 H16 1.095719
C6 H18 1.095518
C6 H19 1.095622
C6 C8 1.523312
C7 H21 1.093398
C7 H20 1.091406
C7 C9 1.519952
C8 C10 1.521929
C8 H23 1.094186
C8 H22 1.094062
C9 H25 1.095417
C9 C11 1.504859
C9 H24 1.094362
C10 H28 1.091280
C10 H26 1.091257
C10 H27 1.090156

Total SCF energy

Value Units
Total Energy -504.34482044 Eh
Nuclear Repulsion 602.43858077 Eh
Electronic Energy -1106.78340121 Eh
One Electron Energy -1877.76967809 Eh
Two Electron Energy 770.98627688 Eh
Potential Energy -1006.33232607 Eh
Kinetic Energy 501.98750564 Eh
Virial Ratio 2.00469596
Dispersion correction -0.009166946 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.63361 -20.94167 -0.30806
y 11.76154 -11.38161 0.37993
z 2.16481 -1.78219 0.38262
μ [Debye] 1.57846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34482044 Eh
Final Single Point Energy -504.35398738
Nuclear Repulsion 602.43858077 Eh
Dispersion correction -0.009166946 Eh

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