GENERAL INFO

Title: Mevinphos_Z_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382064
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 O5 1.465979
P1 O3 1.600705
P1 O4 1.582135
P1 O2 1.615640
O2 C8 1.359471
O3 C11 1.423313
O4 C12 1.427936
O6 C13 1.339089
O6 C14 1.417586
O7 C13 1.202650
C8 C9 1.490811
C8 C10 1.335848
C9 H17 1.090539
C9 H15 1.090928
C9 H16 1.086996
C10 C13 1.469249
C10 H18 1.080883
C11 H20 1.089918
C11 H21 1.091695
C11 H19 1.087324
C12 H23 1.087255
C12 H22 1.089548
C12 H24 1.088357
C14 H25 1.086924
C14 H27 1.090690
C14 H26 1.090755

Total SCF energy

Value Units
Total Energy -1067.47323975 Eh
Nuclear Repulsion 1156.21238290 Eh
Electronic Energy -2223.68562265 Eh
One Electron Energy -3764.03424342 Eh
Two Electron Energy 1540.34862077 Eh
Potential Energy -2131.17268085 Eh
Kinetic Energy 1063.69944110 Eh
Virial Ratio 2.00354781
Dispersion correction -0.011135169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.08606 5.91691 -1.16915
y -4.22330 3.53941 -0.68389
z 0.90364 -0.78701 0.11663
μ [Debye] 3.45555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47323975 Eh
Final Single Point Energy -1067.48437492
Nuclear Repulsion 1156.2123829 Eh
Dispersion correction -0.011135169 Eh

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