GENERAL INFO

Title: Mevinphos_E_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382076
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 1.585382
P1 O5 1.474685
P1 O2 1.618952
P1 O4 1.578503
O2 C8 1.369030
O3 C11 1.437418
O4 C12 1.434951
O6 C14 1.426828
O6 C13 1.333207
O7 C13 1.212528
C8 C10 1.341434
C8 C9 1.483924
C9 H15 1.090657
C9 H16 1.082301
C9 H17 1.092422
C10 H18 1.082529
C10 C13 1.462151
C11 H21 1.086700
C11 H20 1.088987
C11 H19 1.088768
C12 H22 1.086233
C12 H24 1.089256
C12 H23 1.089133
C14 H25 1.086251
C14 H26 1.090018
C14 H27 1.089839

Solvation input

CPCM Dielectric -0.03739830Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1067.48686184 Eh
Nuclear Repulsion 1126.41347363 Eh
Electronic Energy -2193.90033547 Eh
One Electron Energy -3704.52539425 Eh
Two Electron Energy 1510.62505878 Eh
Potential Energy -2131.10710402 Eh
Kinetic Energy 1063.62024219 Eh
Virial Ratio 2.00363534
Dispersion correction -0.010367582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.86709 -4.65376 -0.78667
y -0.29341 0.38349 0.09008
z -7.58361 5.57167 -2.01194
μ [Debye] 5.49573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48686184 Eh
Final Single Point Energy -1067.49722942
CPCM Dielectric -0.0373983 Eh
Nuclear Repulsion 1126.41347363 Eh
Dispersion correction -0.010367582 Eh

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