GENERAL INFO

Title: Mevinphos_Z_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382016
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 1.473785
P1 O4 1.578124
P1 O3 1.580525
P1 O2 1.623245
O2 C8 1.360095
O3 C11 1.437494
O4 C12 1.437692
O6 C14 1.427653
O6 C13 1.325584
O7 C13 1.214918
C8 C9 1.488205
C8 C10 1.340823
C9 H16 1.089717
C9 H15 1.091267
C9 H17 1.086470
C10 C13 1.461942
C10 H18 1.080813
C11 H21 1.085903
C11 H20 1.089176
C11 H19 1.088959
C12 H24 1.089418
C12 H22 1.088388
C12 H23 1.086260
C14 H25 1.086060
C14 H26 1.089980
C14 H27 1.089919

Solvation input

CPCM Dielectric -0.03975602Eh

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 -1067.48565595 Eh
Nuclear Repulsion 1156.94399401 Eh
Electronic Energy -2224.42964996 Eh
One Electron Energy -3765.18370369 Eh
Two Electron Energy 1540.75405373 Eh
Potential Energy -2131.12182652 Eh
Kinetic Energy 1063.63617056 Eh
Virial Ratio 2.00361917
Dispersion correction -0.011314099 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.64148 3.77353 0.13206
y -3.52401 2.08825 -1.43577
z -2.81484 2.07695 -0.73789
μ [Debye] 4.11689

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48565595 Eh
Final Single Point Energy -1067.49697005
CPCM Dielectric -0.03975602 Eh
Nuclear Repulsion 1156.94399401 Eh
Dispersion correction -0.011314099 Eh

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