GENERAL INFO

Title: Mevinphos_E_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382106
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 1.469028
P1 O2 1.612039
P1 O4 1.585030
P1 O3 1.599324
O2 C8 1.378715
O3 C11 1.424621
O4 C12 1.422870
O6 C13 1.337491
O6 C14 1.419064
O7 C13 1.203449
C8 C10 1.337481
C8 C9 1.484133
C9 H15 1.091934
C9 H17 1.091294
C9 H16 1.082975
C10 C13 1.469802
C10 H18 1.082712
C11 H20 1.090446
C11 H21 1.089469
C11 H19 1.088276
C12 H23 1.086908
C12 H22 1.090716
C12 H24 1.091325
C14 H26 1.090481
C14 H27 1.090613
C14 H25 1.086811

Total SCF energy

Value Units
Total Energy -1067.47404042 Eh
Nuclear Repulsion 1127.24993242 Eh
Electronic Energy -2194.72397283 Eh
One Electron Energy -3705.73512482 Eh
Two Electron Energy 1511.01115199 Eh
Potential Energy -2131.17844934 Eh
Kinetic Energy 1063.70440892 Eh
Virial Ratio 2.00354387
Dispersion correction -0.010499966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.85188 -4.17735 -0.32546
y 5.43668 -4.45860 0.97808
z 0.67426 -1.42460 -0.75033
μ [Debye] 3.24074

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47404042 Eh
Final Single Point Energy -1067.48454038
Nuclear Repulsion 1127.24993242 Eh
Dispersion correction -0.010499966 Eh

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