GENERAL INFO

Title: Mevinphos_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285248
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H14O6P
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

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 O2 1.448611
C1 H16 1.087041
C1 H17 1.086883
C1 H15 1.083415
O2 C3 1.288979
C3 C5 1.457140
C3 O4 1.252597
O4 H28 1.115316
C5 C6 1.338071
C5 H18 1.080042
C6 C7 1.485163
C6 O8 1.374838
C7 H21 1.091921
C7 H20 1.090762
C7 H19 1.085961
O8 P9 1.601007
P9 O11 1.542616
P9 O13 1.539647
P9 O10 1.484049
O10 H28 1.281691
O11 C12 1.446043
C12 H23 1.088112
C12 H24 1.087985
C12 H22 1.084320
O13 C14 1.447190
C14 H26 1.088896
C14 H27 1.086480
C14 H25 1.084489

Total SCF energy

Value Units
Total Energy -1067.84385045 Eh
Nuclear Repulsion 1174.27576764 Eh
Electronic Energy -2242.11961809 Eh
One Electron Energy -3781.35189701 Eh
Two Electron Energy 1539.23227892 Eh
Potential Energy -2132.03105851 Eh
Kinetic Energy 1064.18720806 Eh
Virial Ratio 2.00343609
Dispersion correction -0.011441018 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.49696 0.14004 -0.35691
y 4.71705 -3.82826 0.88879
z -2.27168 1.65217 -0.61951
μ [Debye] 2.89935

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.84385045 Eh
Final Single Point Energy -1067.85935108
Nuclear Repulsion 1174.27576764 Eh
Zero point vibrational energy 0.22203751 Eh
Dispersion correction -0.011441018 Eh
Total enthalpy -1067.61939874 Eh
Final Gibbs free energy -1067.68056984 Eh

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