GENERAL INFO

Title: Heptenophos_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383152
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
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
Cl1 C11 1.704928
P2 O5 1.580632
P2 O6 1.477164
P2 O3 1.617200
P2 O4 1.582163
O3 C10 1.356127
O4 C14 1.437831
O5 C15 1.437566
C7 C10 1.503095
C7 C9 1.537431
C7 C8 1.571242
C7 H16 1.090348
C8 H17 1.091430
C8 C11 1.508267
C8 C12 1.495726
C9 C13 1.501861
C9 H19 1.092316
C9 H18 1.092199
C10 C11 1.326235
C12 C13 1.329538
C12 H20 1.082199
C13 H21 1.083155
C14 H24 1.089246
C14 H22 1.086007
C14 H23 1.089112
C15 H26 1.089532
C15 H27 1.086091
C15 H25 1.088942

Solvation input

CPCM Dielectric -0.02509591Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.77450443 Eh
Nuclear Repulsion 1324.12021799 Eh
Electronic Energy -2776.89472242 Eh
One Electron Energy -4630.00630322 Eh
Two Electron Energy 1853.11158081 Eh
Potential Energy -2901.28657508 Eh
Kinetic Energy 1448.51207065 Eh
Virial Ratio 2.00294263
Dispersion correction -0.011798389 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.32486 3.42186 -0.90300
y 9.06754 -9.07059 -0.00305
z -11.39620 10.72093 -0.67527
μ [Debye] 2.86604

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77450443 Eh
Final Single Point Energy -1452.78630281
CPCM Dielectric -0.02509591 Eh
Nuclear Repulsion 1324.12021799 Eh
Dispersion correction -0.011798389 Eh

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