GENERAL INFO

Title: Mevinphos_E_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382105
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 1.586658
P1 O5 1.467559
P1 O4 1.590974
P1 O2 1.617321
O2 C8 1.364842
O3 C11 1.424424
O4 C12 1.423951
O6 C14 1.417763
O6 C13 1.337514
O7 C13 1.205112
C8 C10 1.339129
C8 C9 1.487941
C9 H17 1.091764
C9 H15 1.082433
C9 H16 1.091283
C10 H18 1.081283
C10 C13 1.467904
C11 H21 1.086829
C11 H20 1.090916
C11 H19 1.090042
C12 H24 1.091206
C12 H23 1.090134
C12 H22 1.087087
C14 H27 1.090667
C14 H25 1.086840
C14 H26 1.090628

Total SCF energy

Value Units
Total Energy -1067.47648000 Eh
Nuclear Repulsion 1118.53804411 Eh
Electronic Energy -2186.01452411 Eh
One Electron Energy -3688.43663858 Eh
Two Electron Energy 1502.42211447 Eh
Potential Energy -2131.18207364 Eh
Kinetic Energy 1063.70559364 Eh
Virial Ratio 2.00354505
Dispersion correction -0.009694789 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.48987 -3.33510 -0.84523
y -0.13045 0.38428 0.25383
z -0.45219 0.07027 -0.38191
μ [Debye] 2.44423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47648 Eh
Final Single Point Energy -1067.48617479
Nuclear Repulsion 1118.53804411 Eh
Dispersion correction -0.009694789 Eh

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