GENERAL INFO

Title: Mevinphos_Z_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382039
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 1.579115
P1 O5 1.471329
P1 O3 1.582904
P1 O2 1.623676
O2 C8 1.357914
O3 C11 1.435350
O4 C12 1.435906
O6 C14 1.425273
O6 C13 1.326230
O7 C13 1.212172
C8 C10 1.340622
C8 C9 1.489020
C9 H16 1.090559
C9 H15 1.092185
C9 H17 1.087177
C10 C13 1.464013
C10 H18 1.081289
C11 H20 1.086496
C11 H19 1.089631
C11 H21 1.090029
C12 H24 1.089859
C12 H22 1.088923
C12 H23 1.086897
C14 H26 1.086889
C14 H27 1.090513
C14 H25 1.090446

Solvation input

CPCM Dielectric -0.03224509Eh

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 -1067.48842911 Eh
Nuclear Repulsion 1159.57006827 Eh
Electronic Energy -2227.05849738 Eh
One Electron Energy -3770.33724855 Eh
Two Electron Energy 1543.27875117 Eh
Potential Energy -2131.12588991 Eh
Kinetic Energy 1063.63746080 Eh
Virial Ratio 2.00362056
Dispersion correction -0.011490923 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.91894 3.94204 0.02310
y -3.52069 2.18704 -1.33364
z -2.65619 2.03263 -0.62356
μ [Debye] 3.74254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48842911 Eh
Final Single Point Energy -1067.49992003
CPCM Dielectric -0.03224509 Eh
Nuclear Repulsion 1159.57006827 Eh
Dispersion correction -0.011490923 Eh

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