GENERAL INFO

Title: Mevinphos_Z_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382053
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 1.583716
P1 O5 1.474521
P1 O3 1.582551
P1 O2 1.615934
O2 C8 1.363102
O3 C11 1.435319
O4 C12 1.434981
O6 C13 1.331979
O6 C14 1.424342
O7 C13 1.209425
C8 C9 1.487973
C8 C10 1.338357
C9 H15 1.091861
C9 H17 1.091372
C9 H16 1.087237
C10 C13 1.465015
C10 H18 1.081355
C11 H19 1.089688
C11 H20 1.086735
C11 H21 1.089049
C12 H22 1.089844
C12 H23 1.086824
C12 H24 1.089743
C14 H27 1.090657
C14 H26 1.090712
C14 H25 1.087018

Solvation input

CPCM Dielectric -0.02893131Eh

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 -1067.49024005 Eh
Nuclear Repulsion 1135.16514842 Eh
Electronic Energy -2202.65538848 Eh
One Electron Energy -3722.86241760 Eh
Two Electron Energy 1520.20702913 Eh
Potential Energy -2131.13632237 Eh
Kinetic Energy 1063.64608231 Eh
Virial Ratio 2.00361413
Dispersion correction -0.010388650 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.88887 2.17309 0.28423
y 0.61968 -0.00273 0.61695
z 0.80694 -1.02858 -0.22164
μ [Debye] 1.81615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.49024005 Eh
Final Single Point Energy -1067.5006287
CPCM Dielectric -0.02893131 Eh
Nuclear Repulsion 1135.16514842 Eh
Dispersion correction -0.010388650 Eh

Report data Creative Commons License
This HTML file Creative Commons License