GENERAL INFO

Title: Mevinphos_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285251
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H14O6P
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 O2 1.438473
C1 H16 1.091026
C1 H17 1.090995
C1 H15 1.083849
O2 C3 1.294542
C3 C5 1.396106
C3 O4 1.305657
O4 H28 0.963600
C5 C6 1.373159
C5 H18 1.080413
C6 C7 1.490168
C6 O8 1.317203
C7 H19 1.089923
C7 H20 1.089145
C7 H21 1.085504
O8 P9 1.674179
P9 O11 1.552088
P9 O13 1.548624
P9 O10 1.449719
O11 C12 1.442759
C12 H23 1.088695
C12 H24 1.087804
C12 H22 1.084804
O13 C14 1.440292
C14 H26 1.089207
C14 H27 1.087062
C14 H25 1.084824

Total SCF energy

Value Units
Total Energy -1067.81965991 Eh
Nuclear Repulsion 1129.02278886 Eh
Electronic Energy -2196.84244877 Eh
One Electron Energy -3692.24657844 Eh
Two Electron Energy 1495.40412968 Eh
Potential Energy -2131.37719666 Eh
Kinetic Energy 1063.55753675 Eh
Virial Ratio 2.00400742
Dispersion correction -0.010309366 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.90483 2.70100 -3.20384
y 6.40840 -4.87813 1.53027
z 0.65885 -0.35960 0.29925
μ [Debye] 9.05674

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.81965991 Eh
Final Single Point Energy -1067.83425581
Nuclear Repulsion 1129.02278886 Eh
Zero point vibrational energy 0.22485035 Eh
Dispersion correction -0.010309366 Eh
Total enthalpy -1067.5910011 Eh
Final Gibbs free energy -1067.65345203 Eh

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