GENERAL INFO

Title: pelargonic-acid_CONF123_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379058
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 0.969792
O1 C11 1.333357
O2 C11 1.209244
C3 C4 1.525438
C3 H12 1.094531
C3 C5 1.524224
C3 H13 1.095666
C4 H15 1.094784
C4 H14 1.095021
C4 C6 1.525519
C5 C7 1.522832
C5 H17 1.095560
C5 H16 1.094332
C6 C8 1.525878
C6 H19 1.095040
C6 H18 1.094934
C7 H20 1.093414
C7 H21 1.093350
C7 C9 1.519331
C8 H22 1.094773
C8 C10 1.522430
C8 H23 1.093180
C9 H24 1.094621
C9 C11 1.500412
C9 H25 1.094612
C10 H27 1.092238
C10 H26 1.090930
C10 H28 1.090908

Solvation input

CPCM Dielectric -0.02118349Eh

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 -504.35184394 Eh
Nuclear Repulsion 603.99438339 Eh
Electronic Energy -1108.34622733 Eh
One Electron Energy -1880.95007816 Eh
Two Electron Energy 772.60385083 Eh
Potential Energy -1006.29568519 Eh
Kinetic Energy 501.94384125 Eh
Virial Ratio 2.00479735
Dispersion correction -0.009438788 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.49719 -22.93148 0.56572
y 8.47900 -9.20744 -0.72844
z 1.92398 -1.49838 0.42559
μ [Debye] 2.58188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35184394 Eh
Final Single Point Energy -504.36128273
CPCM Dielectric -0.02118349 Eh
Nuclear Repulsion 603.99438339 Eh
Dispersion correction -0.009438788 Eh

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