GENERAL INFO

Title: Mevinphos_Z_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382038
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 1.471513
P1 O4 1.579179
P1 O3 1.581720
P1 O2 1.623899
O2 C8 1.357826
O3 C11 1.434783
O4 C12 1.434945
O6 C14 1.425586
O6 C13 1.326356
O7 C13 1.211943
C8 C9 1.489248
C8 C10 1.340854
C9 H16 1.090125
C9 H15 1.091672
C9 H17 1.086978
C10 C13 1.463810
C10 H18 1.081147
C11 H21 1.086570
C11 H20 1.089662
C11 H19 1.089679
C12 H24 1.089986
C12 H22 1.089073
C12 H23 1.087023
C14 H25 1.086849
C14 H26 1.090550
C14 H27 1.090550

Solvation input

CPCM Dielectric -0.03190632Eh

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 -1067.48835623 Eh
Nuclear Repulsion 1156.56627931 Eh
Electronic Energy -2224.05463554 Eh
One Electron Energy -3764.37722641 Eh
Two Electron Energy 1540.32259087 Eh
Potential Energy -2131.12681861 Eh
Kinetic Energy 1063.63846238 Eh
Virial Ratio 2.00361955
Dispersion correction -0.011289177 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.62596 3.75775 0.13180
y -3.57823 2.19188 -1.38635
z -2.81119 2.12604 -0.68516
μ [Debye] 3.94493

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48835623 Eh
Final Single Point Energy -1067.49964541
CPCM Dielectric -0.03190632 Eh
Nuclear Repulsion 1156.56627931 Eh
Dispersion correction -0.011289177 Eh

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