GENERAL INFO

Title: pelargonic-acid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379115
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 0.970046
O1 C11 1.329270
O2 C11 1.207518
C3 C4 1.523601
C3 H12 1.095460
C3 C5 1.522669
C3 H13 1.095684
C4 H14 1.095692
C4 H15 1.095676
C4 C6 1.522891
C5 H16 1.095462
C5 C7 1.523740
C5 H17 1.094982
C6 H18 1.095792
C6 H19 1.095707
C6 C8 1.523500
C7 H20 1.093151
C7 H21 1.092873
C7 C9 1.522243
C8 H23 1.094640
C8 C10 1.520713
C8 H22 1.094594
C9 C11 1.503421
C9 H24 1.091911
C9 H25 1.096035
C10 H28 1.091950
C10 H26 1.091936
C10 H27 1.091266

Solvation input

CPCM Dielectric -0.01708789Eh

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 -504.36114079 Eh
Nuclear Repulsion 604.01475398 Eh
Electronic Energy -1108.37589476 Eh
One Electron Energy -1881.14126039 Eh
Two Electron Energy 772.76536562 Eh
Potential Energy -1006.31568882 Eh
Kinetic Energy 501.95454804 Eh
Virial Ratio 2.00479444
Dispersion correction -0.009192086 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.52634 -20.94101 -0.41466
y 10.94949 -10.55203 0.39745
z -0.34345 -0.41256 -0.75601
μ [Debye] 2.41333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.36114079 Eh
Final Single Point Energy -504.37033287
CPCM Dielectric -0.01708789 Eh
Nuclear Repulsion 604.01475398 Eh
Dispersion correction -0.009192086 Eh

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