GENERAL INFO

Title: Mevinphos_Z_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382045
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 1.588003
P1 O5 1.472317
P1 O3 1.590690
P1 O2 1.606283
O2 C8 1.368277
O3 C11 1.433120
O4 C12 1.434873
O6 C13 1.329335
O6 C14 1.425321
O7 C13 1.209854
C8 C10 1.335838
C8 C9 1.484303
C9 H17 1.091791
C9 H16 1.091466
C9 H15 1.087455
C10 C13 1.466317
C10 H18 1.081543
C11 H19 1.090913
C11 H20 1.087011
C11 H21 1.090274
C12 H23 1.087027
C12 H24 1.089303
C12 H22 1.088081
C14 H25 1.090705
C14 H27 1.086753
C14 H26 1.090570

Solvation input

CPCM Dielectric -0.03444789Eh

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 -1067.48822048 Eh
Nuclear Repulsion 1167.24408335 Eh
Electronic Energy -2234.73230383 Eh
One Electron Energy -3787.01747864 Eh
Two Electron Energy 1552.28517481 Eh
Potential Energy -2131.13872458 Eh
Kinetic Energy 1063.65050409 Eh
Virial Ratio 2.00360806
Dispersion correction -0.011478327 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.24516 0.57366 0.32850
y 1.74267 -0.31574 1.42694
z 8.51181 -6.16195 2.34986
μ [Debye] 7.03757

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48822048 Eh
Final Single Point Energy -1067.49969881
CPCM Dielectric -0.03444789 Eh
Nuclear Repulsion 1167.24408335 Eh
Dispersion correction -0.011478327 Eh

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