GENERAL INFO

Title: Mevinphos_E_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382103
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 1.616066
P1 O3 1.583816
P1 O5 1.474573
P1 O4 1.584079
O2 C8 1.367568
O3 C11 1.433997
O4 C12 1.435473
O6 C14 1.424871
O6 C13 1.331959
O7 C13 1.211152
C8 C10 1.341771
C8 C9 1.484880
C9 H15 1.091571
C9 H17 1.082753
C9 H16 1.090985
C10 H18 1.083324
C10 C13 1.463229
C11 H20 1.089841
C11 H19 1.090268
C11 H21 1.087186
C12 H23 1.089866
C12 H24 1.086928
C12 H22 1.090017
C14 H27 1.090672
C14 H25 1.086935
C14 H26 1.090703

Solvation input

CPCM Dielectric -0.02653614Eh

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 -1067.48949603 Eh
Nuclear Repulsion 1102.96021577 Eh
Electronic Energy -2170.44971180 Eh
One Electron Energy -3657.67773185 Eh
Two Electron Energy 1487.22802005 Eh
Potential Energy -2131.11556267 Eh
Kinetic Energy 1063.62606665 Eh
Virial Ratio 2.00363232
Dispersion correction -0.009749642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.38071 -3.13439 -0.75368
y -0.79667 1.42213 0.62545
z -0.36363 -0.74763 -1.11127
μ [Debye] 3.76507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48949603 Eh
Final Single Point Energy -1067.49924567
CPCM Dielectric -0.02653614 Eh
Nuclear Repulsion 1102.96021577 Eh
Dispersion correction -0.009749642 Eh

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