GENERAL INFO

Title: Mevinphos_Z_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382027
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 1.588668
P1 O5 1.475424
P1 O4 1.579229
P1 O2 1.611448
O2 C8 1.375556
O3 C11 1.437071
O4 C12 1.436453
O6 C13 1.330181
O6 C14 1.427120
O7 C13 1.210981
C8 C10 1.335019
C8 C9 1.484241
C9 H15 1.091351
C9 H16 1.086768
C9 H17 1.091110
C10 H18 1.081488
C10 C13 1.467047
C11 H21 1.090029
C11 H20 1.088998
C11 H19 1.086120
C12 H23 1.086197
C12 H22 1.089090
C12 H24 1.088749
C14 H26 1.090000
C14 H27 1.089906
C14 H25 1.086129

Solvation input

CPCM Dielectric -0.03928590Eh

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 -1067.48662453 Eh
Nuclear Repulsion 1164.24993001 Eh
Electronic Energy -2231.73655453 Eh
One Electron Energy -3781.16369772 Eh
Two Electron Energy 1549.42714319 Eh
Potential Energy -2131.12514123 Eh
Kinetic Energy 1063.63851670 Eh
Virial Ratio 2.00361787
Dispersion correction -0.011333794 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.58454 4.90714 -1.67740
y -4.78404 3.74712 -1.03692
z -0.43629 0.21575 -0.22054
μ [Debye] 5.04373

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48662453 Eh
Final Single Point Energy -1067.49795832
CPCM Dielectric -0.0392859 Eh
Nuclear Repulsion 1164.24993001 Eh
Dispersion correction -0.011333794 Eh

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