GENERAL INFO

Title: Mevinphos_E_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382074
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 1.607063
P1 O5 1.474953
P1 O3 1.587994
P1 O4 1.581993
O2 C8 1.384326
O3 C11 1.435601
O4 C12 1.437044
O6 C13 1.330458
O6 C14 1.426691
O7 C13 1.211769
C8 C10 1.336479
C8 C9 1.482965
C9 H17 1.092253
C9 H15 1.083133
C9 H16 1.090417
C10 C13 1.465373
C10 H18 1.082550
C11 H20 1.088616
C11 H19 1.088759
C11 H21 1.085303
C12 H24 1.086005
C12 H23 1.089480
C12 H22 1.088951
C14 H27 1.086057
C14 H26 1.089681
C14 H25 1.089738

Solvation input

CPCM Dielectric -0.03765859Eh

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 -1067.48604824 Eh
Nuclear Repulsion 1121.80838389 Eh
Electronic Energy -2189.29443212 Eh
One Electron Energy -3695.28584218 Eh
Two Electron Energy 1505.99141006 Eh
Potential Energy -2131.11953264 Eh
Kinetic Energy 1063.63348440 Eh
Virial Ratio 2.00362208
Dispersion correction -0.010533058 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.06370 -3.11760 -0.05390
y -4.82509 3.58244 -1.24265
z -5.58109 4.68692 -0.89417
μ [Debye] 3.89370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48604824 Eh
Final Single Point Energy -1067.49658129
CPCM Dielectric -0.03765859 Eh
Nuclear Repulsion 1121.80838389 Eh
Dispersion correction -0.010533058 Eh

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