GENERAL INFO

Title: Mevinphos_Z_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382030
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 1.578954
P1 O3 1.586264
P1 O5 1.474703
P1 O2 1.615584
O2 C8 1.358910
O3 C11 1.437596
O4 C12 1.437021
O6 C13 1.333743
O6 C14 1.426202
O7 C13 1.212847
C8 C9 1.486834
C8 C10 1.341273
C9 H15 1.086663
C9 H16 1.090547
C9 H17 1.090902
C10 H18 1.080636
C10 C13 1.460554
C11 H21 1.085532
C11 H19 1.089119
C11 H20 1.089309
C12 H23 1.088736
C12 H24 1.089302
C12 H22 1.086366
C14 H25 1.090063
C14 H27 1.090133
C14 H26 1.086360

Solvation input

CPCM Dielectric -0.04026985Eh

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 -1067.48779207 Eh
Nuclear Repulsion 1131.86258386 Eh
Electronic Energy -2199.35037593 Eh
One Electron Energy -3715.99650835 Eh
Two Electron Energy 1516.64613242 Eh
Potential Energy -2131.11422977 Eh
Kinetic Energy 1063.62643771 Eh
Virial Ratio 2.00363037
Dispersion correction -0.010501039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.48361 2.47195 -0.01166
y -0.94926 0.89637 -0.05289
z 6.50912 -4.30383 2.20529
μ [Debye] 5.60710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48779207 Eh
Final Single Point Energy -1067.4982931
CPCM Dielectric -0.04026985 Eh
Nuclear Repulsion 1131.86258386 Eh
Dispersion correction -0.010501039 Eh

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