GENERAL INFO

Title: Mevinphos_Z_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382063
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 1.466519
P1 O4 1.574766
P1 O2 1.627617
P1 O3 1.597141
O2 C8 1.360218
O3 C11 1.422366
O4 C12 1.428279
O6 C13 1.339284
O6 C14 1.418092
O7 C13 1.201801
C8 C10 1.337225
C8 C9 1.490376
C9 H17 1.091311
C9 H16 1.087248
C9 H15 1.090862
C10 H18 1.081295
C10 C13 1.470955
C11 H19 1.089477
C11 H20 1.087464
C11 H21 1.091000
C12 H23 1.088478
C12 H24 1.089304
C12 H22 1.086846
C14 H25 1.090768
C14 H26 1.090652
C14 H27 1.086904

Total SCF energy

Value Units
Total Energy -1067.47181262 Eh
Nuclear Repulsion 1169.86654699 Eh
Electronic Energy -2237.33835961 Eh
One Electron Energy -3791.26908789 Eh
Two Electron Energy 1553.93072828 Eh
Potential Energy -2131.16918024 Eh
Kinetic Energy 1063.69736761 Eh
Virial Ratio 2.00354842
Dispersion correction -0.011767253 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.86396 7.47290 -1.39106
y -3.03067 2.54879 -0.48187
z 0.89414 -0.91614 -0.02200
μ [Debye] 3.74235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47181262 Eh
Final Single Point Energy -1067.48357988
Nuclear Repulsion 1169.86654699 Eh
Dispersion correction -0.011767253 Eh

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