GENERAL INFO

Title: Mevinphos_E_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382084
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 1.615066
P1 O3 1.583134
P1 O5 1.476729
P1 O4 1.582781
O2 C8 1.370766
O3 C11 1.436427
O4 C12 1.438064
O6 C14 1.426465
O6 C13 1.333128
O7 C13 1.213395
C8 C10 1.341565
C8 C9 1.483990
C9 H15 1.091130
C9 H17 1.082442
C9 H16 1.090815
C10 H18 1.082879
C10 C13 1.461606
C11 H20 1.089144
C11 H19 1.089178
C11 H21 1.086027
C12 H23 1.088913
C12 H24 1.085886
C12 H22 1.089038
C14 H27 1.090084
C14 H25 1.086410
C14 H26 1.090160

Solvation input

CPCM Dielectric -0.03284380Eh

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 -1067.48592037 Eh
Nuclear Repulsion 1102.44961398 Eh
Electronic Energy -2169.93553436 Eh
One Electron Energy -3656.74684171 Eh
Two Electron Energy 1486.81130735 Eh
Potential Energy -2131.10325327 Eh
Kinetic Energy 1063.61733290 Eh
Virial Ratio 2.00363720
Dispersion correction -0.009758309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.44249 -3.20480 -0.76231
y -0.73643 1.41396 0.67753
z -0.44275 -0.76306 -1.20581
μ [Debye] 4.01423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48592037 Eh
Final Single Point Energy -1067.49567868
CPCM Dielectric -0.0328438 Eh
Nuclear Repulsion 1102.44961398 Eh
Dispersion correction -0.009758309 Eh

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