GENERAL INFO

Title: Mevinphos_E_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382081
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 1.582485
P1 O2 1.617660
P1 O3 1.582488
P1 O5 1.476811
O2 C8 1.369150
O3 C11 1.435600
O4 C12 1.438678
O6 C13 1.332509
O6 C14 1.426630
O7 C13 1.212653
C8 C10 1.341667
C8 C9 1.483500
C9 H16 1.092230
C9 H15 1.081906
C9 H17 1.091162
C10 C13 1.464132
C10 H18 1.082793
C11 H19 1.087929
C11 H21 1.087542
C11 H20 1.088008
C12 H22 1.090981
C12 H23 1.089342
C12 H24 1.086783
C14 H27 1.086407
C14 H25 1.090319
C14 H26 1.090453

Solvation input

CPCM Dielectric -0.03425044Eh

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 -1067.48532171 Eh
Nuclear Repulsion 1124.58239534 Eh
Electronic Energy -2192.06771705 Eh
One Electron Energy -3700.94861908 Eh
Two Electron Energy 1508.88090203 Eh
Potential Energy -2131.09796620 Eh
Kinetic Energy 1063.61264449 Eh
Virial Ratio 2.00364106
Dispersion correction -0.010336837 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.36434 -4.26810 -0.90375
y 3.91628 -2.86158 1.05469
z -4.29136 3.12067 -1.17069
μ [Debye] 4.61716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48532171 Eh
Final Single Point Energy -1067.49565855
CPCM Dielectric -0.03425044 Eh
Nuclear Repulsion 1124.58239534 Eh
Dispersion correction -0.010336837 Eh

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