GENERAL INFO

Title: Mevinphos_E_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382093
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 1.610081
P1 O5 1.472353
P1 O3 1.583274
P1 O4 1.590106
O2 C8 1.380639
O3 C11 1.433959
O4 C12 1.433052
O6 C14 1.425371
O6 C13 1.329922
O7 C13 1.209616
C8 C9 1.483487
C8 C10 1.337362
C9 H16 1.092240
C9 H17 1.083376
C9 H15 1.091405
C10 H18 1.082530
C10 C13 1.467638
C11 H21 1.086841
C11 H19 1.089954
C11 H20 1.089772
C12 H24 1.086944
C12 H23 1.090866
C12 H22 1.089780
C14 H27 1.090530
C14 H25 1.090655
C14 H26 1.086945

Solvation input

CPCM Dielectric -0.02966623Eh

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 -1067.48919938 Eh
Nuclear Repulsion 1127.56122895 Eh
Electronic Energy -2195.05042833 Eh
One Electron Energy -3706.70014070 Eh
Two Electron Energy 1511.64971236 Eh
Potential Energy -2131.12137551 Eh
Kinetic Energy 1063.63217613 Eh
Virial Ratio 2.00362628
Dispersion correction -0.010434948 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.98196 -5.39141 0.59054
y 4.46656 -3.35114 1.11542
z -2.85832 1.66780 -1.19052
μ [Debye] 4.41003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48919938 Eh
Final Single Point Energy -1067.49963433
CPCM Dielectric -0.02966623 Eh
Nuclear Repulsion 1127.56122895 Eh
Dispersion correction -0.010434948 Eh

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