GENERAL INFO

Title: Mevinphos_E_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382090
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 1.586822
P1 O5 1.471794
P1 O2 1.619077
P1 O4 1.579477
O2 C8 1.366193
O3 C11 1.434690
O4 C12 1.433393
O6 C14 1.424454
O6 C13 1.331125
O7 C13 1.210411
C8 C10 1.340971
C8 C9 1.485075
C9 H15 1.091397
C9 H16 1.082613
C9 H17 1.092827
C10 H18 1.082652
C10 C13 1.464483
C11 H21 1.088307
C11 H20 1.091069
C11 H19 1.089780
C12 H22 1.086926
C12 H24 1.089910
C12 H23 1.089674
C14 H25 1.086962
C14 H26 1.090694
C14 H27 1.090597

Solvation input

CPCM Dielectric -0.03009289Eh

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 -1067.49028245 Eh
Nuclear Repulsion 1125.74667040 Eh
Electronic Energy -2193.23695285 Eh
One Electron Energy -3703.12820965 Eh
Two Electron Energy 1509.89125680 Eh
Potential Energy -2131.11979944 Eh
Kinetic Energy 1063.62951699 Eh
Virial Ratio 2.00362980
Dispersion correction -0.010323290 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.64792 -4.45053 -0.80261
y -0.35498 0.45945 0.10447
z -7.43819 5.55152 -1.88667
μ [Debye] 5.21819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.49028245 Eh
Final Single Point Energy -1067.50060574
CPCM Dielectric -0.03009289 Eh
Nuclear Repulsion 1125.7466704 Eh
Dispersion correction -0.010323290 Eh

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