GENERAL INFO

Title: Mevinphos_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285249
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 1.445440
C1 H17 1.089894
C1 H16 1.089756
C1 H15 1.084181
O2 C3 1.277675
C3 C5 1.411808
C3 O4 1.299724
O4 H28 0.964624
C5 C6 1.365260
C5 H18 1.078715
C6 C7 1.486116
C6 O8 1.321849
C7 H21 1.091780
C7 H19 1.090943
C7 H20 1.085626
O8 P9 1.650914
P9 O13 1.563638
P9 O11 1.556070
P9 O10 1.448025
O11 C12 1.445033
C12 H23 1.088392
C12 H24 1.087488
C12 H22 1.084787
O13 C14 1.439705
C14 H26 1.090241
C14 H27 1.086545
C14 H25 1.085239

Total SCF energy

Value Units
Total Energy -1067.81174068 Eh
Nuclear Repulsion 1204.15301635 Eh
Electronic Energy -2271.96475703 Eh
One Electron Energy -3841.75972779 Eh
Two Electron Energy 1569.79497076 Eh
Potential Energy -2131.37196563 Eh
Kinetic Energy 1063.56022495 Eh
Virial Ratio 2.00399744
Dispersion correction -0.012594231 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.88140 -2.59621 -1.71481
y 4.66250 -3.88553 0.77697
z 2.42596 -1.92639 0.49957
μ [Debye] 4.95085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.81174068 Eh
Final Single Point Energy -1067.82867247
Nuclear Repulsion 1204.15301635 Eh
Zero point vibrational energy 0.22451215 Eh
Dispersion correction -0.012594231 Eh
Total enthalpy -1067.58573337 Eh
Final Gibbs free energy -1067.64767636 Eh

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