GENERAL INFO

Title: Fosfosal_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285986
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H8O6P
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.386563
C1 C6 1.385927
C1 H7 1.081822
C2 C3 1.380898
C2 H8 1.080971
C3 C4 1.398655
C3 H9 1.083796
C4 C11 1.477229
C4 C5 1.398996
C5 O14 1.387329
C5 C6 1.379715
C6 H10 1.081332
C11 O12 1.295674
C11 O21 1.244769
O12 H13 0.963955
O14 P15 1.587216
P15 O18 1.563509
P15 O16 1.548858
P15 O20 1.478286
O16 H17 0.961082
O18 H19 0.961996
O21 H22 1.078848

Total SCF energy

Value Units
Total Energy -1064.26012382 Eh
Nuclear Repulsion 1094.71679754 Eh
Electronic Energy -2158.97692136 Eh
One Electron Energy -3618.49739982 Eh
Two Electron Energy 1459.52047846 Eh
Potential Energy -2124.41499168 Eh
Kinetic Energy 1060.15486786 Eh
Virial Ratio 2.00387232
Dispersion correction -0.009412334 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.39005 -6.46966 0.92039
y -5.01371 3.70184 -1.31187
z 0.49149 -0.81788 -0.32639
μ [Debye] 4.15693

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1064.26012382 Eh
Final Single Point Energy -1064.27342177
Nuclear Repulsion 1094.71679754 Eh
Zero point vibrational energy 0.15763137 Eh
Dispersion correction -0.009412334 Eh
Total enthalpy -1064.10219463 Eh
Final Gibbs free energy -1064.15394196 Eh

Report data Creative Commons License
This HTML file Creative Commons License