GENERAL INFO

Title: Mevinphos_Z_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382055
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 1.579413
P1 O3 1.589949
P1 O5 1.471692
P1 O2 1.615481
O2 C8 1.356380
O3 C11 1.435261
O4 C12 1.434014
O6 C13 1.333547
O6 C14 1.424140
O7 C13 1.209965
C8 C9 1.487891
C8 C10 1.341049
C9 H15 1.086878
C9 H16 1.090946
C9 H17 1.091337
C10 H18 1.081045
C10 C13 1.462275
C11 H21 1.086782
C11 H19 1.089913
C11 H20 1.090448
C12 H23 1.088935
C12 H24 1.090144
C12 H22 1.086899
C14 H25 1.090728
C14 H27 1.090821
C14 H26 1.087075

Solvation input

CPCM Dielectric -0.03186164Eh

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 -1067.49039505 Eh
Nuclear Repulsion 1132.16454036 Eh
Electronic Energy -2199.65493541 Eh
One Electron Energy -3716.45080474 Eh
Two Electron Energy 1516.79586933 Eh
Potential Energy -2131.12428956 Eh
Kinetic Energy 1063.63389452 Eh
Virial Ratio 2.00362578
Dispersion correction -0.010500210 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.47291 2.47830 0.00539
y -0.93881 0.86335 -0.07545
z 6.30332 -4.28363 2.01969
μ [Debye] 5.13724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.49039505 Eh
Final Single Point Energy -1067.50089526
CPCM Dielectric -0.03186164 Eh
Nuclear Repulsion 1132.16454036 Eh
Dispersion correction -0.010500210 Eh

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