GENERAL INFO

Title: Heptenophos_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383159
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 1.704664
P2 O5 1.586613
P2 O6 1.473390
P2 O4 1.577746
P2 O3 1.615835
O3 C10 1.355555
O4 C14 1.434785
O5 C15 1.436753
C7 C10 1.505660
C7 C9 1.537160
C7 H16 1.089638
C7 C8 1.570790
C8 C12 1.495767
C8 H17 1.091449
C8 C11 1.507094
C9 C13 1.502458
C9 H19 1.092436
C9 H18 1.091825
C10 C11 1.326140
C12 H20 1.082224
C12 C13 1.329679
C13 H21 1.083145
C14 H22 1.086281
C14 H24 1.088863
C14 H23 1.089227
C15 H27 1.088976
C15 H25 1.086319
C15 H26 1.089093

Solvation input

CPCM Dielectric -0.02830948Eh

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 -1452.77442728 Eh
Nuclear Repulsion 1331.15845680 Eh
Electronic Energy -2783.93288407 Eh
One Electron Energy -4643.65599351 Eh
Two Electron Energy 1859.72310944 Eh
Potential Energy -2901.28727701 Eh
Kinetic Energy 1448.51284974 Eh
Virial Ratio 2.00294204
Dispersion correction -0.012427889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.91200 3.53932 -0.37268
y 16.04480 -14.77335 1.27146
z 4.42080 -2.65710 1.76370
μ [Debye] 5.60704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77442728 Eh
Final Single Point Energy -1452.78685516
CPCM Dielectric -0.02830948 Eh
Nuclear Repulsion 1331.1584568 Eh
Dispersion correction -0.012427889 Eh

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