GENERAL INFO

Title: pelargonic_acid_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/300744
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H18O2
Calculation type: Single point
Method:

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 1.330072
O1 H29 0.969550
O2 C11 1.207816
C3 C4 1.524056
C3 C5 1.523935
C3 H13 1.095186
C3 H12 1.094050
C4 C6 1.523645
C4 H14 1.095491
C4 H15 1.095402
C5 C7 1.526898
C5 H17 1.095201
C5 H16 1.094480
C6 C8 1.523093
C6 H18 1.095610
C6 H19 1.095549
C7 C9 1.530419
C7 H21 1.092217
C7 H20 1.092104
C8 C10 1.521377
C8 H23 1.094397
C8 H22 1.094334
C9 C11 1.503273
C9 H25 1.095601
C9 H24 1.090718
C10 H28 1.091890
C10 H26 1.091835
C10 H27 1.091015

Solvation input

CPCM Dielectric -0.01716957Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.35837682 Eh
Nuclear Repulsion 627.42888949 Eh
Electronic Energy -1131.78726631 Eh
One Electron Energy -1927.85746793 Eh
Two Electron Energy 796.07020161 Eh
Potential Energy -1006.30861878 Eh
Kinetic Energy 501.95024196 Eh
Virial Ratio 2.00479756
Dispersion correction -0.010179715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.52640 -14.81319 -0.28679
y 9.59228 -9.01615 0.57613
z 1.65045 -0.79847 0.85198
μ [Debye] 2.71395

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35837682 Eh
CPCM Dielectric -0.01716957 Eh
Nuclear Repulsion 627.42888949 Eh
Dispersion correction -0.010179715 Eh

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