GENERAL INFO

Title: Heptenophos_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383158
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 1.702966
P2 O6 1.475643
P2 O5 1.581714
P2 O3 1.613014
P2 O4 1.584926
O3 C10 1.361049
O4 C14 1.435495
O5 C15 1.438222
C7 C10 1.499791
C7 H16 1.089980
C7 C9 1.534126
C7 C8 1.569224
C8 H17 1.091321
C8 C11 1.508092
C8 C12 1.496919
C9 H18 1.092127
C9 H19 1.092828
C9 C13 1.502676
C10 C11 1.328688
C12 H20 1.082163
C12 C13 1.330266
C13 H21 1.083091
C14 H24 1.085590
C14 H22 1.088850
C14 H23 1.088675
C15 H25 1.085969
C15 H26 1.088803
C15 H27 1.089324

Solvation input

CPCM Dielectric -0.02741835Eh

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 -1452.77335789 Eh
Nuclear Repulsion 1363.06908951 Eh
Electronic Energy -2815.84244740 Eh
One Electron Energy -4707.61971286 Eh
Two Electron Energy 1891.77726546 Eh
Potential Energy -2901.28314390 Eh
Kinetic Energy 1448.50978601 Eh
Virial Ratio 2.00294342
Dispersion correction -0.013140438 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.46789 -0.49979 0.96809
y 10.07958 -9.94431 0.13527
z 3.77591 -2.43519 1.34072
μ [Debye] 4.21742

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77335789 Eh
Final Single Point Energy -1452.78649833
CPCM Dielectric -0.02741835 Eh
Nuclear Repulsion 1363.06908951 Eh
Dispersion correction -0.013140438 Eh

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