GENERAL INFO

Title: Mevinphos_Z_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382043
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 1.583082
P1 O5 1.471950
P1 O4 1.578051
P1 O2 1.623275
O2 C8 1.356420
O3 C11 1.435815
O4 C12 1.434798
O6 C14 1.425269
O6 C13 1.326048
O7 C13 1.212559
C8 C9 1.488742
C8 C10 1.340759
C9 H16 1.091973
C9 H17 1.089863
C9 H15 1.086684
C10 H18 1.080992
C10 C13 1.464060
C11 H19 1.086652
C11 H21 1.089684
C11 H20 1.089677
C12 H22 1.086879
C12 H23 1.090163
C12 H24 1.089190
C14 H25 1.086807
C14 H26 1.090499
C14 H27 1.090860

Solvation input

CPCM Dielectric -0.03263255Eh

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 -1067.48867865 Eh
Nuclear Repulsion 1153.33719287 Eh
Electronic Energy -2220.82587151 Eh
One Electron Energy -3757.94167066 Eh
Two Electron Energy 1537.11579914 Eh
Potential Energy -2131.12971988 Eh
Kinetic Energy 1063.64104123 Eh
Virial Ratio 2.00361742
Dispersion correction -0.011280532 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.95572 2.85323 0.89751
y -2.66349 1.67167 -0.99182
z -5.16119 3.50598 -1.65521
μ [Debye] 5.40929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48867865 Eh
Final Single Point Energy -1067.49995918
CPCM Dielectric -0.03263255 Eh
Nuclear Repulsion 1153.33719287 Eh
Dispersion correction -0.011280532 Eh

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