GENERAL INFO

Title: Mevinphos_E_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382118
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 1.591932
P1 O4 1.589960
P1 O2 1.611795
P1 O5 1.468988
O2 C8 1.381685
O3 C11 1.424512
O4 C12 1.425546
O6 C14 1.418328
O6 C13 1.336268
O7 C13 1.203864
C8 C10 1.335461
C8 C9 1.484453
C9 H16 1.092070
C9 H15 1.083134
C9 H17 1.091480
C10 H18 1.082176
C10 C13 1.470646
C11 H19 1.090277
C11 H21 1.091127
C11 H20 1.087028
C12 H24 1.086714
C12 H23 1.089838
C12 H22 1.090879
C14 H27 1.090565
C14 H26 1.086811
C14 H25 1.090561

Total SCF energy

Value Units
Total Energy -1067.47590243 Eh
Nuclear Repulsion 1117.43117798 Eh
Electronic Energy -2184.90708041 Eh
One Electron Energy -3686.28291378 Eh
Two Electron Energy 1501.37583338 Eh
Potential Energy -2131.17916150 Eh
Kinetic Energy 1063.70325907 Eh
Virial Ratio 2.00354671
Dispersion correction -0.009914047 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.01841 -2.62373 -0.60533
y -0.25428 0.88403 0.62975
z -1.30726 1.73502 0.42776
μ [Debye] 2.47220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47590243 Eh
Final Single Point Energy -1067.48581648
Nuclear Repulsion 1117.43117798 Eh
Dispersion correction -0.009914047 Eh

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