GENERAL INFO

Title: Mevinphos_Z_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382065
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
P1 O3 1.601717
P1 O4 1.581237
P1 O2 1.616293
P1 O5 1.466198
O2 C8 1.358880
O3 C11 1.423752
O4 C12 1.427996
O6 C13 1.338897
O6 C14 1.417649
O7 C13 1.202834
C8 C9 1.491437
C8 C10 1.336381
C9 H17 1.090428
C9 H15 1.090671
C9 H16 1.087023
C10 C13 1.468729
C10 H18 1.080883
C11 H20 1.091751
C11 H21 1.087149
C11 H19 1.089810
C12 H23 1.088155
C12 H22 1.087101
C12 H24 1.090416
C14 H26 1.086885
C14 H25 1.090623
C14 H27 1.090720

Total SCF energy

Value Units
Total Energy -1067.47334436 Eh
Nuclear Repulsion 1152.59711588 Eh
Electronic Energy -2220.07046024 Eh
One Electron Energy -3756.76159460 Eh
Two Electron Energy 1536.69113436 Eh
Potential Energy -2131.16870310 Eh
Kinetic Energy 1063.69535874 Eh
Virial Ratio 2.00355176
Dispersion correction -0.010954860 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.68670 5.59979 -1.08691
y -4.73395 3.96411 -0.76983
z 1.26450 -1.07092 0.19359
μ [Debye] 3.42105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47334436 Eh
Final Single Point Energy -1067.48429922
Nuclear Repulsion 1152.59711588 Eh
Dispersion correction -0.010954860 Eh

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