GENERAL INFO

Title: Mevinphos_E_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382116
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 1.469108
P1 O4 1.588387
P1 O2 1.618047
P1 O3 1.589667
O2 C8 1.368193
O3 C11 1.424593
O4 C12 1.423943
O6 C13 1.337394
O6 C14 1.417543
O7 C13 1.205032
C8 C9 1.486918
C8 C10 1.339142
C9 H15 1.091789
C9 H16 1.082620
C9 H17 1.091427
C10 C13 1.468415
C10 H18 1.082346
C11 H21 1.089816
C11 H20 1.090752
C11 H19 1.087189
C12 H23 1.091034
C12 H22 1.086955
C12 H24 1.089755
C14 H26 1.086854
C14 H27 1.090607
C14 H25 1.090557

Total SCF energy

Value Units
Total Energy -1067.47614396 Eh
Nuclear Repulsion 1121.46619190 Eh
Electronic Energy -2188.94233586 Eh
One Electron Energy -3694.32360074 Eh
Two Electron Energy 1505.38126488 Eh
Potential Energy -2131.17407985 Eh
Kinetic Energy 1063.69793588 Eh
Virial Ratio 2.00355196
Dispersion correction -0.009748697 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.15497 -3.01156 -0.85659
y -0.99074 0.97850 -0.01224
z 2.05074 -1.82494 0.22580
μ [Debye] 2.25186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47614396 Eh
Final Single Point Energy -1067.48589266
Nuclear Repulsion 1121.4661919 Eh
Dispersion correction -0.009748697 Eh

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