GENERAL INFO

Title: Mevinphos_E_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382075
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 1.606299
P1 O5 1.475193
P1 O3 1.588999
P1 O4 1.582902
O2 C8 1.382637
O3 C11 1.436871
O4 C12 1.438371
O6 C13 1.330828
O6 C14 1.427208
O7 C13 1.211996
C8 C10 1.336722
C8 C9 1.485631
C9 H17 1.091884
C9 H15 1.084452
C9 H16 1.088888
C10 C13 1.464307
C10 H18 1.082641
C11 H19 1.085744
C11 H20 1.089204
C11 H21 1.088441
C12 H24 1.086039
C12 H23 1.089231
C12 H22 1.089322
C14 H25 1.086096
C14 H27 1.090071
C14 H26 1.089902

Solvation input

CPCM Dielectric -0.03791056Eh

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 -1067.48583564 Eh
Nuclear Repulsion 1119.77905332 Eh
Electronic Energy -2187.26488895 Eh
One Electron Energy -3691.27192699 Eh
Two Electron Energy 1504.00703803 Eh
Potential Energy -2131.11233438 Eh
Kinetic Energy 1063.62649874 Eh
Virial Ratio 2.00362847
Dispersion correction -0.010535533 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.86947 -2.95053 -0.08106
y -5.29164 4.09285 -1.19879
z -4.75312 4.07493 -0.67819
μ [Debye] 3.50696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48583564 Eh
Final Single Point Energy -1067.49637117
CPCM Dielectric -0.03791056 Eh
Nuclear Repulsion 1119.77905332 Eh
Dispersion correction -0.010535533 Eh

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