GENERAL INFO

Title: Mevinphos_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382104
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 O3 1.586056
P1 O5 1.470726
P1 O2 1.618709
P1 O4 1.578706
O2 C8 1.364249
O3 C11 1.434984
O4 C12 1.432552
O6 C14 1.424372
O6 C13 1.331822
O7 C13 1.210405
C8 C10 1.341459
C8 C9 1.485459
C9 H15 1.092061
C9 H17 1.082498
C9 H16 1.092421
C10 H18 1.082481
C10 C13 1.464454
C11 H20 1.087463
C11 H19 1.089490
C11 H21 1.089188
C12 H24 1.087133
C12 H23 1.089978
C12 H22 1.089766
C14 H27 1.086890
C14 H25 1.090711
C14 H26 1.090723

Solvation input

CPCM Dielectric -0.02977748Eh

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 -1067.49019806 Eh
Nuclear Repulsion 1124.55365203 Eh
Electronic Energy -2192.04385009 Eh
One Electron Energy -3700.73251962 Eh
Two Electron Energy 1508.68866953 Eh
Potential Energy -2131.12645698 Eh
Kinetic Energy 1063.63625891 Eh
Virial Ratio 2.00362336
Dispersion correction -0.010249432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.74305 -4.57089 -0.82784
y -0.22629 0.43473 0.20844
z -7.33238 5.31263 -2.01975
μ [Debye] 5.57352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.49019806 Eh
Final Single Point Energy -1067.50044749
CPCM Dielectric -0.02977748 Eh
Nuclear Repulsion 1124.55365203 Eh
Dispersion correction -0.010249432 Eh

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