GENERAL INFO

Title: pelargonic-acid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379191
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 0.966247
O1 C11 1.338671
O2 C11 1.199521
C3 C4 1.523013
C3 H12 1.095123
C3 C5 1.522992
C3 H13 1.095694
C4 H14 1.095269
C4 H15 1.095478
C4 C6 1.522891
C5 C7 1.523702
C5 H16 1.095869
C5 H17 1.092807
C6 H18 1.095602
C6 H19 1.095443
C6 C8 1.523339
C7 H21 1.092398
C7 H20 1.093632
C7 C9 1.521147
C8 H22 1.094207
C8 H23 1.094196
C8 C10 1.521641
C9 C11 1.506345
C9 H24 1.093702
C9 H25 1.095184
C10 H27 1.090240
C10 H26 1.091229
C10 H28 1.091241

Total SCF energy

Value Units
Total Energy -504.34576167 Eh
Nuclear Repulsion 603.23002339 Eh
Electronic Energy -1107.57578506 Eh
One Electron Energy -1879.44173792 Eh
Two Electron Energy 771.86595286 Eh
Potential Energy -1006.33428355 Eh
Kinetic Energy 501.98852188 Eh
Virial Ratio 2.00469580
Dispersion correction -0.009158412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.67683 -21.03656 -0.35972
y 11.10245 -10.79433 0.30813
z -0.00981 -0.36263 -0.37245
μ [Debye] 1.53154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34576167 Eh
Final Single Point Energy -504.35492008
Nuclear Repulsion 603.23002339 Eh
Dispersion correction -0.009158412 Eh

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