GENERAL INFO

Title: pelargonic-acid_CONF429_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379083
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 0.969972
O1 C11 1.330335
O2 C11 1.207791
C3 H12 1.096554
C3 C5 1.526431
C3 C4 1.524819
C3 H13 1.093756
C4 C6 1.527058
C4 H15 1.095447
C4 H14 1.093801
C5 H17 1.095601
C5 H16 1.094390
C5 C7 1.523866
C6 C8 1.526825
C6 H18 1.095120
C6 H19 1.095111
C7 C9 1.532948
C7 H20 1.094165
C7 H21 1.092635
C8 H23 1.093896
C8 C10 1.521572
C8 H22 1.093736
C9 H25 1.091511
C9 H24 1.091262
C9 C11 1.500217
C10 H28 1.091361
C10 H27 1.092736
C10 H26 1.091385

Solvation input

CPCM Dielectric -0.01734117Eh

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 -504.35671652 Eh
Nuclear Repulsion 612.75192075 Eh
Electronic Energy -1117.10863727 Eh
One Electron Energy -1898.32105100 Eh
Two Electron Energy 781.21241373 Eh
Potential Energy -1006.30423083 Eh
Kinetic Energy 501.94751431 Eh
Virial Ratio 2.00479971
Dispersion correction -0.009947911 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.69824 -20.60828 0.08996
y 11.50572 -11.04938 0.45634
z 2.26306 -1.33842 0.92464
μ [Debye] 2.63085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35671652 Eh
Final Single Point Energy -504.36666443
CPCM Dielectric -0.01734117 Eh
Nuclear Repulsion 612.75192075 Eh
Dispersion correction -0.009947911 Eh

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