GENERAL INFO

Title: Mevinphos_E_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382086
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 1.471763
P1 O3 1.578298
P1 O2 1.623050
P1 O4 1.585707
O2 C8 1.360632
O3 C11 1.432796
O4 C12 1.434404
O6 C13 1.332094
O6 C14 1.423748
O7 C13 1.211068
C8 C9 1.490899
C8 C10 1.342125
C9 H17 1.087986
C9 H15 1.089955
C9 H16 1.087853
C10 C13 1.459564
C10 H18 1.082065
C11 H19 1.089724
C11 H20 1.087019
C11 H21 1.089892
C12 H22 1.087134
C12 H24 1.088740
C12 H23 1.088997
C14 H25 1.086870
C14 H26 1.090329
C14 H27 1.090206

Solvation input

CPCM Dielectric -0.03015043Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1067.48935800 Eh
Nuclear Repulsion 1125.91211701 Eh
Electronic Energy -2193.40147501 Eh
One Electron Energy -3703.46173831 Eh
Two Electron Energy 1510.06026331 Eh
Potential Energy -2131.12876402 Eh
Kinetic Energy 1063.63940602 Eh
Virial Ratio 2.00361960
Dispersion correction -0.010394055 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.77761 -3.91931 -1.14171
y -6.53049 5.14043 -1.39006
z 4.35092 -3.35619 0.99473
μ [Debye] 5.22477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.489358 Eh
Final Single Point Energy -1067.49975205
CPCM Dielectric -0.03015043 Eh
Nuclear Repulsion 1125.91211701 Eh
Dispersion correction -0.010394055 Eh

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