GENERAL INFO

Title: Mevinphos_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285250
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 1.441269
C1 H17 1.090477
C1 H16 1.090471
C1 H15 1.083883
O2 C3 1.296798
C3 C5 1.396948
C3 O4 1.302897
O4 H28 0.962832
C5 C6 1.372852
C5 H18 1.080485
C6 C7 1.490076
C6 O8 1.317186
C7 H19 1.089782
C7 H20 1.089296
C7 H21 1.085546
O8 P9 1.674791
P9 O11 1.552258
P9 O13 1.548255
P9 O10 1.449594
O11 C12 1.442750
C12 H23 1.088772
C12 H24 1.087791
C12 H22 1.084785
O13 C14 1.440073
C14 H26 1.089197
C14 H27 1.087093
C14 H25 1.084813

Total SCF energy

Value Units
Total Energy -1067.81895886 Eh
Nuclear Repulsion 1130.76892502 Eh
Electronic Energy -2198.58788388 Eh
One Electron Energy -3695.68477559 Eh
Two Electron Energy 1497.09689171 Eh
Potential Energy -2131.37683038 Eh
Kinetic Energy 1063.55787152 Eh
Virial Ratio 2.00400645
Dispersion correction -0.010472427 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.15733 3.70563 -3.45170
y 8.13942 -6.76401 1.37542
z 2.86755 -2.23882 0.62874
μ [Debye] 9.57867

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.81895886 Eh
Final Single Point Energy -1067.83369452
Nuclear Repulsion 1130.76892502 Eh
Zero point vibrational energy 0.22482115 Eh
Dispersion correction -0.010472427 Eh
Total enthalpy -1067.5904374 Eh
Final Gibbs free energy -1067.65302281 Eh

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