GENERAL INFO

Title: Mevinphos_E_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382095
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 1.473044
P1 O4 1.581916
P1 O2 1.619692
P1 O3 1.582488
O2 C8 1.364666
O3 C11 1.434899
O4 C12 1.435459
O6 C13 1.332231
O6 C14 1.424241
O7 C13 1.210367
C8 C9 1.484434
C8 C10 1.341754
C9 H15 1.091896
C9 H16 1.082317
C9 H17 1.092348
C10 C13 1.464498
C10 H18 1.081722
C11 H21 1.089848
C11 H19 1.087317
C11 H20 1.090404
C12 H22 1.086966
C12 H24 1.089975
C12 H23 1.090157
C14 H26 1.087001
C14 H27 1.090648
C14 H25 1.090672

Solvation input

CPCM Dielectric -0.02773728Eh

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 -1067.49055488 Eh
Nuclear Repulsion 1118.35443294 Eh
Electronic Energy -2185.84498781 Eh
One Electron Energy -3688.64144680 Eh
Two Electron Energy 1502.79645898 Eh
Potential Energy -2131.12967350 Eh
Kinetic Energy 1063.63911863 Eh
Virial Ratio 2.00362100
Dispersion correction -0.009765762 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.03872 -3.43029 -1.39157
y -0.72451 0.57869 -0.14582
z 1.04402 -0.63630 0.40773
μ [Debye] 3.70438

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.49055488 Eh
Final Single Point Energy -1067.50032064
CPCM Dielectric -0.02773728 Eh
Nuclear Repulsion 1118.35443294 Eh
Dispersion correction -0.009765762 Eh

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