GENERAL INFO

Title: Fosfosal
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285985
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 C6 1.387386
C1 C2 1.385928
C1 H7 1.081656
C2 C3 1.383689
C2 H8 1.081109
C3 C4 1.393514
C3 H9 1.083775
C4 C11 1.486307
C4 C5 1.393751
C5 O14 1.400431
C5 C6 1.376223
C6 H10 1.081451
C11 O12 1.313939
C11 O22 1.218167
O12 H13 0.962318
O14 P15 1.546072
P15 O18 1.545503
P15 O20 1.541645
P15 O16 1.538279
O16 H17 0.962520
O18 H19 0.969364
O20 H21 0.969911

Total SCF energy

Value Units
Total Energy -1064.25899809 Eh
Nuclear Repulsion 1100.21713317 Eh
Electronic Energy -2164.47613126 Eh
One Electron Energy -3629.15458589 Eh
Two Electron Energy 1464.67845463 Eh
Potential Energy -2124.40214267 Eh
Kinetic Energy 1060.14314459 Eh
Virial Ratio 2.00388236
Dispersion correction -0.009464836 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.01590 -7.75924 0.25666
y -1.96690 1.56605 -0.40085
z 1.03612 -0.87456 0.16156
μ [Debye] 1.27763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1064.25899809 Eh
Final Single Point Energy -1064.27233136
Nuclear Repulsion 1100.21713317 Eh
Zero point vibrational energy 0.15905172 Eh
Dispersion correction -0.009464836 Eh
Total enthalpy -1064.09942328 Eh
Final Gibbs free energy -1064.15153942 Eh

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