GENERAL INFO

Title: Mevinphos_Z_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382018
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 O4 1.586994
P1 O3 1.585533
P1 O2 1.613676
P1 O5 1.474971
O2 C8 1.375080
O3 C11 1.439129
O4 C12 1.435670
O6 C13 1.323781
O6 C14 1.427658
O7 C13 1.212025
C8 C9 1.483708
C8 C10 1.335947
C9 H17 1.092414
C9 H16 1.091429
C9 H15 1.086953
C10 C13 1.467910
C10 H18 1.081630
C11 H20 1.090396
C11 H21 1.086211
C11 H19 1.089532
C12 H22 1.086993
C12 H23 1.090415
C12 H24 1.089813
C14 H26 1.086275
C14 H27 1.089608
C14 H25 1.089919

Solvation input

CPCM Dielectric -0.04587067Eh

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 -1067.48472029 Eh
Nuclear Repulsion 1190.13017134 Eh
Electronic Energy -2257.61489163 Eh
One Electron Energy -3832.58292724 Eh
Two Electron Energy 1574.96803561 Eh
Potential Energy -2131.12688850 Eh
Kinetic Energy 1063.64216821 Eh
Virial Ratio 2.00361264
Dispersion correction -0.012413205 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.67536 -2.89181 2.78355
y -2.18247 1.74209 -0.44038
z -4.45411 2.31337 -2.14073
μ [Debye] 8.99554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48472029 Eh
Final Single Point Energy -1067.4971335
CPCM Dielectric -0.04587067 Eh
Nuclear Repulsion 1190.13017134 Eh
Dispersion correction -0.012413205 Eh

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