GENERAL INFO

Title: Mevinphos_E_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382073
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 1.472393
P1 O4 1.580024
P1 O3 1.577386
P1 O2 1.623009
O2 C8 1.365841
O3 C11 1.436628
O4 C12 1.434897
O6 C13 1.332730
O6 C14 1.426381
O7 C13 1.212542
C8 C9 1.484423
C8 C10 1.341674
C9 H16 1.091313
C9 H17 1.081839
C9 H15 1.091930
C10 C13 1.463466
C10 H18 1.081914
C11 H20 1.086404
C11 H19 1.089195
C11 H21 1.088233
C12 H23 1.086753
C12 H22 1.088019
C12 H24 1.089289
C14 H25 1.086201
C14 H26 1.090049
C14 H27 1.090029

Solvation input

CPCM Dielectric -0.04667194Eh

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 -1067.48556113 Eh
Nuclear Repulsion 1128.32149784 Eh
Electronic Energy -2195.80705897 Eh
One Electron Energy -3707.92042925 Eh
Two Electron Energy 1512.11337029 Eh
Potential Energy -2131.09816108 Eh
Kinetic Energy 1063.61259995 Eh
Virial Ratio 2.00364133
Dispersion correction -0.011079376 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.39571 -3.00454 -1.60884
y -11.84441 8.87232 -2.97208
z 1.77538 -1.25687 0.51852
μ [Debye] 8.69076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48556113 Eh
Final Single Point Energy -1067.49664051
CPCM Dielectric -0.04667194 Eh
Nuclear Repulsion 1128.32149784 Eh
Dispersion correction -0.011079376 Eh

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