GENERAL INFO

Title: Mevinphos_Z_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382049
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 O3 1.590712
P1 O5 1.473067
P1 O2 1.611707
P1 O4 1.579578
O2 C8 1.371985
O3 C11 1.434074
O4 C12 1.433846
O6 C13 1.329743
O6 C14 1.425070
O7 C13 1.208312
C8 C10 1.334641
C8 C9 1.485189
C9 H16 1.087202
C9 H15 1.091807
C9 H17 1.091572
C10 H18 1.081811
C10 C13 1.468885
C11 H21 1.090826
C11 H20 1.089673
C11 H19 1.086877
C12 H24 1.089243
C12 H23 1.087143
C12 H22 1.089443
C14 H25 1.090560
C14 H26 1.090626
C14 H27 1.086845

Solvation input

CPCM Dielectric -0.03101026Eh

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 -1067.48928175 Eh
Nuclear Repulsion 1166.42392975 Eh
Electronic Energy -2233.91321150 Eh
One Electron Energy -3785.28042811 Eh
Two Electron Energy 1551.36721661 Eh
Potential Energy -2131.13929184 Eh
Kinetic Energy 1063.65001009 Eh
Virial Ratio 2.00360953
Dispersion correction -0.011387494 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.64100 5.03784 -1.60316
y -4.68094 3.69282 -0.98811
z -0.20852 0.05608 -0.15244
μ [Debye] 4.80241

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48928175 Eh
Final Single Point Energy -1067.50066924
CPCM Dielectric -0.03101026 Eh
Nuclear Repulsion 1166.42392975 Eh
Dispersion correction -0.011387494 Eh

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