GENERAL INFO

Title: pelargonic-acid_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379138
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 0.966413
O1 C11 1.339579
O2 C11 1.199964
C3 H12 1.095200
C3 C5 1.523265
C3 C4 1.523279
C3 H13 1.095257
C4 C6 1.523268
C4 H14 1.095334
C4 H15 1.095397
C5 H16 1.095176
C5 H17 1.095053
C5 C7 1.523092
C6 H19 1.095487
C6 H18 1.095493
C6 C8 1.523414
C7 C9 1.532129
C7 H20 1.093417
C7 H21 1.093558
C8 C10 1.521737
C8 H23 1.094190
C8 H22 1.094212
C9 H24 1.090468
C9 H25 1.091864
C9 C11 1.504158
C10 H28 1.090216
C10 H26 1.091254
C10 H27 1.091181

Total SCF energy

Value Units
Total Energy -504.34459192 Eh
Nuclear Repulsion 592.25744639 Eh
Electronic Energy -1096.60203831 Eh
One Electron Energy -1857.24474998 Eh
Two Electron Energy 760.64271167 Eh
Potential Energy -1006.32955743 Eh
Kinetic Energy 501.98496551 Eh
Virial Ratio 2.00470059
Dispersion correction -0.008911156 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.21220 -24.76694 0.44526
y 9.57694 -9.45445 0.12249
z 2.20064 -1.57185 0.62880
μ [Debye] 1.98301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34459192 Eh
Final Single Point Energy -504.35350308
Nuclear Repulsion 592.25744639 Eh
Dispersion correction -0.008911156 Eh

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