GENERAL INFO

Title: pelargonic-acid_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379004
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 C11 1.331068
O1 H29 0.970241
O2 C11 1.210854
C3 C4 1.526596
C3 H13 1.094640
C3 C5 1.526728
C3 H12 1.094886
C4 C6 1.523469
C4 H15 1.093050
C4 H14 1.094717
C5 H16 1.094361
C5 C7 1.526638
C5 H17 1.093235
C6 H19 1.095901
C6 H18 1.094687
C6 C8 1.523509
C7 H20 1.092819
C7 H21 1.091488
C7 C9 1.529672
C8 H22 1.094390
C8 H23 1.094339
C8 C10 1.520973
C9 C11 1.501229
C9 H24 1.095215
C9 H25 1.090829
C10 H26 1.091738
C10 H27 1.091771
C10 H28 1.090974

Solvation input

CPCM Dielectric -0.02050276Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.34924859 Eh
Nuclear Repulsion 644.53530531 Eh
Electronic Energy -1148.88455390 Eh
One Electron Energy -1962.30487571 Eh
Two Electron Energy 813.42032181 Eh
Potential Energy -1006.29048848 Eh
Kinetic Energy 501.94123990 Eh
Virial Ratio 2.00479739
Dispersion correction -0.011166889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.64760 -14.38257 -0.73497
y 9.99830 -9.48192 0.51638
z -0.94440 1.43544 0.49104
μ [Debye] 2.60203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34924859 Eh
Final Single Point Energy -504.36041548
CPCM Dielectric -0.02050276 Eh
Nuclear Repulsion 644.53530531 Eh
Dispersion correction -0.011166889 Eh

Report data Creative Commons License
This HTML file Creative Commons License