GENERAL INFO

Title: Mevinphos_Z_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382040
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 1.474259
P1 O3 1.584458
P1 O4 1.583725
P1 O2 1.615309
O2 C8 1.362498
O3 C11 1.435663
O4 C12 1.434872
O6 C14 1.426158
O6 C13 1.325014
O7 C13 1.211616
C8 C9 1.488238
C8 C10 1.338447
C9 H15 1.091708
C9 H17 1.091310
C9 H16 1.086978
C10 H18 1.081347
C10 C13 1.465444
C11 H21 1.088901
C11 H19 1.086187
C11 H20 1.089754
C12 H24 1.089619
C12 H22 1.086311
C12 H23 1.089575
C14 H25 1.086526
C14 H26 1.090219
C14 H27 1.090333

Solvation input

CPCM Dielectric -0.03113688Eh

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 -1067.48859038 Eh
Nuclear Repulsion 1148.80897911 Eh
Electronic Energy -2216.29756949 Eh
One Electron Energy -3749.33593427 Eh
Two Electron Energy 1533.03836478 Eh
Potential Energy -2131.14162033 Eh
Kinetic Energy 1063.65302995 Eh
Virial Ratio 2.00360603
Dispersion correction -0.010973613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.09197 -0.23101 1.86096
y -2.66767 1.83614 -0.83152
z -0.54370 -0.25427 -0.79797
μ [Debye] 5.56379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48859038 Eh
Final Single Point Energy -1067.49956399
CPCM Dielectric -0.03113688 Eh
Nuclear Repulsion 1148.80897911 Eh
Dispersion correction -0.010973613 Eh

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