GENERAL INFO

Title: Mevinphos_Z_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382029
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 1.582313
P1 O5 1.476572
P1 O3 1.582098
P1 O2 1.615632
O2 C8 1.366954
O3 C11 1.437491
O4 C12 1.437925
O6 C13 1.331984
O6 C14 1.426511
O7 C13 1.212084
C8 C9 1.486690
C8 C10 1.338231
C9 H15 1.091799
C9 H17 1.090883
C9 H16 1.086837
C10 C13 1.463627
C10 H18 1.081128
C11 H21 1.088967
C11 H19 1.085999
C11 H20 1.088795
C12 H22 1.089074
C12 H23 1.085999
C12 H24 1.089262
C14 H25 1.090040
C14 H27 1.090017
C14 H26 1.086291

Solvation input

CPCM Dielectric -0.03666584Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1067.48732749 Eh
Nuclear Repulsion 1135.26242423 Eh
Electronic Energy -2202.74975172 Eh
One Electron Energy -3723.26914286 Eh
Two Electron Energy 1520.51939114 Eh
Potential Energy -2131.12546377 Eh
Kinetic Energy 1063.63813628 Eh
Virial Ratio 2.00361889
Dispersion correction -0.010400823 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.77335 2.09312 0.31977
y 0.56863 0.12344 0.69208
z 1.07674 -1.24009 -0.16336
μ [Debye] 1.98180

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48732749 Eh
Final Single Point Energy -1067.49772831
CPCM Dielectric -0.03666584 Eh
Nuclear Repulsion 1135.26242423 Eh
Dispersion correction -0.010400823 Eh

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