GENERAL INFO

Title: Mevinphos_Z_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382066
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 1.630092
P1 O5 1.465157
P1 O3 1.592968
P1 O4 1.575634
O2 C8 1.354445
O3 C11 1.422177
O4 C12 1.428556
O6 C13 1.338945
O6 C14 1.418028
O7 C13 1.203872
C8 C9 1.493107
C8 C10 1.339450
C9 H16 1.087151
C9 H15 1.090969
C9 H17 1.089003
C10 C13 1.466330
C10 H18 1.080802
C11 H19 1.090961
C11 H21 1.091542
C11 H20 1.087166
C12 H23 1.089619
C12 H24 1.087215
C12 H22 1.087806
C14 H27 1.090610
C14 H25 1.090827
C14 H26 1.086912

Total SCF energy

Value Units
Total Energy -1067.47376825 Eh
Nuclear Repulsion 1143.78631326 Eh
Electronic Energy -2211.26008151 Eh
One Electron Energy -3739.06933856 Eh
Two Electron Energy 1527.80925705 Eh
Potential Energy -2131.16583532 Eh
Kinetic Energy 1063.69206706 Eh
Virial Ratio 2.00355526
Dispersion correction -0.010745806 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.04919 5.31214 -0.73705
y -1.23826 0.90733 -0.33094
z 3.79561 -3.00731 0.78831
μ [Debye] 2.86918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47376825 Eh
Final Single Point Energy -1067.48451406
Nuclear Repulsion 1143.78631326 Eh
Dispersion correction -0.010745806 Eh

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