GENERAL INFO

Title: Mevinphos_Z_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382054
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 O4 1.583757
P1 O5 1.474315
P1 O3 1.582327
P1 O2 1.616206
O2 C8 1.363875
O3 C11 1.434869
O4 C12 1.434583
O6 C13 1.331832
O6 C14 1.424242
O7 C13 1.209448
C8 C9 1.487868
C8 C10 1.337954
C9 H15 1.092174
C9 H17 1.091330
C9 H16 1.087189
C10 C13 1.465257
C10 H18 1.081452
C11 H21 1.089856
C11 H19 1.086656
C11 H20 1.088973
C12 H22 1.090078
C12 H23 1.086957
C12 H24 1.089819
C14 H25 1.090539
C14 H27 1.090710
C14 H26 1.087001

Solvation input

CPCM Dielectric -0.02882575Eh

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 -1067.49012296 Eh
Nuclear Repulsion 1136.48166858 Eh
Electronic Energy -2203.97179154 Eh
One Electron Energy -3725.51613482 Eh
Two Electron Energy 1521.54434328 Eh
Potential Energy -2131.13834572 Eh
Kinetic Energy 1063.64822276 Eh
Virial Ratio 2.00361200
Dispersion correction -0.010424361 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.87041 2.14909 0.27868
y 0.48113 0.10484 0.58598
z 1.01069 -1.18480 -0.17411
μ [Debye] 1.70763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.49012296 Eh
Final Single Point Energy -1067.50054732
CPCM Dielectric -0.02882575 Eh
Nuclear Repulsion 1136.48166858 Eh
Dispersion correction -0.010424361 Eh

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