GENERAL INFO

Title: Mevinphos_E_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382115
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 O2 1.625590
P1 O4 1.584368
P1 O3 1.592410
P1 O5 1.463354
O2 C8 1.378070
O3 C11 1.423380
O4 C12 1.421419
O6 C13 1.337069
O6 C14 1.418434
O7 C13 1.203601
C8 C9 1.484298
C8 C10 1.336371
C9 H16 1.091704
C9 H15 1.083195
C9 H17 1.091808
C10 C13 1.470039
C10 H18 1.082381
C11 H20 1.090933
C11 H19 1.087190
C11 H21 1.090464
C12 H22 1.087206
C12 H23 1.091558
C12 H24 1.089807
C14 H27 1.086675
C14 H25 1.090505
C14 H26 1.090634

Total SCF energy

Value Units
Total Energy -1067.47426731 Eh
Nuclear Repulsion 1121.00371721 Eh
Electronic Energy -2188.47798452 Eh
One Electron Energy -3693.20499752 Eh
Two Electron Energy 1504.72701300 Eh
Potential Energy -2131.17259374 Eh
Kinetic Energy 1063.69832643 Eh
Virial Ratio 2.00354982
Dispersion correction -0.010409657 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.77460 -4.26407 -0.48947
y -0.57299 0.07623 -0.49676
z -4.88160 3.37396 -1.50764
μ [Debye] 4.22224

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47426731 Eh
Final Single Point Energy -1067.48467697
Nuclear Repulsion 1121.00371721 Eh
Dispersion correction -0.010409657 Eh

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