GENERAL INFO

Title: Heptenophos_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383167
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 1.703840
P2 O6 1.472807
P2 O3 1.614299
P2 O4 1.582940
P2 O5 1.586881
O3 C10 1.354641
O4 C14 1.434665
O5 C15 1.433338
C7 C8 1.569200
C7 H16 1.090547
C7 C10 1.498674
C7 C9 1.534773
C8 H17 1.091556
C8 C11 1.508942
C8 C12 1.496934
C9 H19 1.093029
C9 H18 1.093761
C9 C13 1.502298
C10 C11 1.328388
C12 H20 1.082439
C12 C13 1.329826
C13 H21 1.083489
C14 H24 1.086772
C14 H22 1.090125
C14 H23 1.089697
C15 H25 1.090152
C15 H26 1.086512
C15 H27 1.089675

Solvation input

CPCM Dielectric -0.02287905Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.78100836 Eh
Nuclear Repulsion 1344.92189021 Eh
Electronic Energy -2797.70289858 Eh
One Electron Energy -4671.21526363 Eh
Two Electron Energy 1873.51236505 Eh
Potential Energy -2901.29802007 Eh
Kinetic Energy 1448.51701170 Eh
Virial Ratio 2.00294370
Dispersion correction -0.012345268 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.99477 -2.43783 0.55694
y -2.61596 1.29923 -1.31673
z -5.86398 6.47105 0.60707
μ [Debye] 3.94797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78100836 Eh
Final Single Point Energy -1452.79335363
CPCM Dielectric -0.02287905 Eh
Nuclear Repulsion 1344.92189021 Eh
Dispersion correction -0.012345268 Eh

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