GENERAL INFO

Title: Mevinphos_Z_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382012
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 1.612612
P1 O5 1.477361
P1 O3 1.582942
P1 O4 1.582342
O2 C8 1.377614
O3 C11 1.437297
O4 C12 1.436625
O6 C13 1.329623
O6 C14 1.427311
O7 C13 1.210755
C8 C9 1.484703
C8 C10 1.334997
C9 H16 1.086959
C9 H17 1.090948
C9 H15 1.091107
C10 C13 1.468500
C10 H18 1.081811
C11 H19 1.085580
C11 H21 1.088690
C11 H20 1.089056
C12 H23 1.088520
C12 H22 1.088573
C12 H24 1.085496
C14 H27 1.089852
C14 H25 1.089695
C14 H26 1.085946

Solvation input

CPCM Dielectric -0.04019744Eh

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 -1067.48528199 Eh
Nuclear Repulsion 1155.10632788 Eh
Electronic Energy -2222.59160987 Eh
One Electron Energy -3763.20667550 Eh
Two Electron Energy 1540.61506563 Eh
Potential Energy -2131.12824786 Eh
Kinetic Energy 1063.64296587 Eh
Virial Ratio 2.00361241
Dispersion correction -0.010519173 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.71300 1.34811 -0.36489
y 0.41276 -0.19589 0.21687
z -2.31116 1.86758 -0.44358
μ [Debye] 1.56055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48528199 Eh
Final Single Point Energy -1067.49580116
CPCM Dielectric -0.04019744 Eh
Nuclear Repulsion 1155.10632788 Eh
Dispersion correction -0.010519173 Eh

Report data Creative Commons License
This HTML file Creative Commons License