GENERAL INFO

Title: pelargonic-acid_CONF306_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379164
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 1.340300
O1 H29 0.966146
O2 C11 1.199868
C3 C4 1.524042
C3 H12 1.094233
C3 C5 1.526997
C3 H13 1.095004
C4 H14 1.096212
C4 C6 1.524293
C4 H15 1.093946
C5 C7 1.526521
C5 H17 1.094085
C5 H16 1.094117
C6 H19 1.094516
C6 H18 1.095699
C6 C8 1.526614
C7 H20 1.092951
C7 H21 1.092070
C7 C9 1.532190
C8 H23 1.093038
C8 C10 1.523083
C8 H22 1.094407
C9 H25 1.090481
C9 C11 1.503511
C9 H24 1.092388
C10 H27 1.090209
C10 H26 1.090372
C10 H28 1.091809

Total SCF energy

Value Units
Total Energy -504.34142378 Eh
Nuclear Repulsion 628.56409668 Eh
Electronic Energy -1132.90552046 Eh
One Electron Energy -1929.84002163 Eh
Two Electron Energy 796.93450116 Eh
Potential Energy -1006.32371329 Eh
Kinetic Energy 501.98228951 Eh
Virial Ratio 2.00469964
Dispersion correction -0.010332835 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.16447 -15.40624 0.75823
y 10.46047 -10.18045 0.28002
z 2.05663 -1.81186 0.24476
μ [Debye] 2.14664

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34142378 Eh
Final Single Point Energy -504.35175662
Nuclear Repulsion 628.56409668 Eh
Dispersion correction -0.010332835 Eh

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