GENERAL INFO

Title: pelargonic-acid_CONF130_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379203
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 1.338950
O1 H29 0.966096
O2 C11 1.199805
C3 C5 1.523833
C3 H12 1.094128
C3 C4 1.527265
C3 H13 1.094743
C4 C6 1.526937
C4 H15 1.094080
C4 H14 1.094352
C5 H16 1.095317
C5 C7 1.523877
C5 H17 1.093516
C6 H18 1.094495
C6 C8 1.523959
C6 H19 1.094671
C7 H20 1.093571
C7 H21 1.092167
C7 C9 1.521346
C8 C10 1.522154
C8 H23 1.093705
C8 H22 1.094542
C9 C11 1.506577
C9 H24 1.093398
C9 H25 1.095428
C10 H26 1.090162
C10 H27 1.091337
C10 H28 1.091262

Total SCF energy

Value Units
Total Energy -504.34362237 Eh
Nuclear Repulsion 623.95216526 Eh
Electronic Energy -1128.29578762 Eh
One Electron Energy -1920.84683168 Eh
Two Electron Energy 792.55104405 Eh
Potential Energy -1006.32799662 Eh
Kinetic Energy 501.98437425 Eh
Virial Ratio 2.00469984
Dispersion correction -0.010104587 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.92034 -18.76701 0.15334
y 7.54672 -7.93962 -0.39290
z -3.89521 3.50682 -0.38840
μ [Debye] 1.45734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34362237 Eh
Final Single Point Energy -504.35372696
Nuclear Repulsion 623.95216526 Eh
Dispersion correction -0.010104587 Eh

Report data Creative Commons License
This HTML file Creative Commons License