GENERAL INFO

Title: pelargonic-acid_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379031
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 0.970033
O1 C11 1.330564
O2 C11 1.210141
C3 H12 1.095276
C3 C4 1.526236
C3 H13 1.094676
C3 C5 1.523971
C4 H14 1.095440
C4 H15 1.094601
C4 C6 1.524417
C5 H17 1.093619
C5 H16 1.095435
C5 C7 1.523675
C6 C8 1.523361
C6 H18 1.095789
C6 H19 1.094219
C7 H21 1.092562
C7 H20 1.092630
C7 C9 1.521966
C8 H22 1.094229
C8 H23 1.094271
C8 C10 1.521040
C9 C11 1.501776
C9 H25 1.095790
C9 H24 1.091452
C10 H27 1.091572
C10 H26 1.091521
C10 H28 1.090758

Solvation input

CPCM Dielectric -0.02092600Eh

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 -504.35241741 Eh
Nuclear Repulsion 618.00740501 Eh
Electronic Energy -1122.35982242 Eh
One Electron Energy -1909.20077754 Eh
Two Electron Energy 786.84095513 Eh
Potential Energy -1006.30526794 Eh
Kinetic Energy 501.95285053 Eh
Virial Ratio 2.00478046
Dispersion correction -0.009590138 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.67878 -16.11873 -0.43995
y 10.47314 -10.30444 0.16870
z -1.38452 0.46797 -0.91655
μ [Debye] 2.61951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35241741 Eh
Final Single Point Energy -504.36200755
CPCM Dielectric -0.020926 Eh
Nuclear Repulsion 618.00740501 Eh
Dispersion correction -0.009590138 Eh

Report data Creative Commons License
This HTML file Creative Commons License