GENERAL INFO

Title: pelargonic-acid_CONF205_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379190
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 0.966106
O1 C11 1.340139
O2 C11 1.199571
C3 H13 1.094279
C3 C4 1.525049
C3 C5 1.526320
C3 H12 1.095539
C4 H14 1.094870
C4 H15 1.094656
C4 C6 1.524313
C5 H17 1.095240
C5 H16 1.094101
C5 C7 1.524022
C6 C8 1.526079
C6 H19 1.094576
C6 H18 1.095647
C7 H20 1.092755
C7 C9 1.529395
C7 H21 1.092221
C8 H23 1.093101
C8 H22 1.094418
C8 C10 1.522992
C9 H24 1.094253
C9 C11 1.505394
C9 H25 1.090071
C10 H28 1.090273
C10 H27 1.090350
C10 H26 1.091683

Total SCF energy

Value Units
Total Energy -504.34209870 Eh
Nuclear Repulsion 615.90828361 Eh
Electronic Energy -1120.25038231 Eh
One Electron Energy -1904.59645963 Eh
Two Electron Energy 784.34607731 Eh
Potential Energy -1006.32623654 Eh
Kinetic Energy 501.98413784 Eh
Virial Ratio 2.00469728
Dispersion correction -0.009944520 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.63995 -22.18359 0.45636
y 4.93857 -4.92225 0.01632
z 1.63450 -0.97091 0.66359
μ [Debye] 2.04750

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3420987 Eh
Final Single Point Energy -504.35204322
Nuclear Repulsion 615.90828361 Eh
Dispersion correction -0.009944520 Eh

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