GENERAL INFO

Title: Heptenophos_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383153
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 1.705186
P2 O6 1.475078
P2 O5 1.578589
P2 O4 1.577131
P2 O3 1.624669
O3 C10 1.354318
O4 C14 1.436467
O5 C15 1.438168
C7 C10 1.502432
C7 C9 1.535676
C7 C8 1.570568
C7 H16 1.089789
C8 H17 1.091319
C8 C11 1.508466
C8 C12 1.496704
C9 C13 1.501908
C9 H19 1.092399
C9 H18 1.092858
C10 C11 1.326118
C12 C13 1.329916
C12 H20 1.082171
C13 H21 1.083101
C14 H22 1.088815
C14 H24 1.086109
C14 H23 1.089471
C15 H26 1.088883
C15 H27 1.086128
C15 H25 1.089038

Solvation input

CPCM Dielectric -0.02659909Eh

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 -1452.77530116 Eh
Nuclear Repulsion 1331.10174448 Eh
Electronic Energy -2783.87704564 Eh
One Electron Energy -4643.68222987 Eh
Two Electron Energy 1859.80518423 Eh
Potential Energy -2901.29130396 Eh
Kinetic Energy 1448.51600279 Eh
Virial Ratio 2.00294046
Dispersion correction -0.012167548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.28996 1.65651 -0.63345
y 7.97318 -8.34854 -0.37536
z -4.39695 5.24222 0.84526
μ [Debye] 2.84935

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77530116 Eh
Final Single Point Energy -1452.78746871
CPCM Dielectric -0.02659909 Eh
Nuclear Repulsion 1331.10174448 Eh
Dispersion correction -0.012167548 Eh

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