GENERAL INFO

Title: Heptenophos_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383161
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 1.706566
P2 O3 1.619045
P2 O5 1.578934
P2 O6 1.473269
P2 O4 1.584399
O3 C10 1.352231
O4 C14 1.435707
O5 C15 1.435316
C7 C9 1.534793
C7 H16 1.089929
C7 C8 1.568668
C7 C10 1.496162
C8 C11 1.508572
C8 H17 1.091277
C8 C12 1.496830
C9 C13 1.502764
C9 H18 1.093352
C9 H19 1.092517
C10 C11 1.330835
C12 C13 1.330071
C12 H20 1.082217
C13 H21 1.083141
C14 H23 1.086289
C14 H22 1.089206
C14 H24 1.088805
C15 H27 1.086235
C15 H26 1.089392
C15 H25 1.088946

Solvation input

CPCM Dielectric -0.03095811Eh

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 -1452.77422338 Eh
Nuclear Repulsion 1351.06108938 Eh
Electronic Energy -2803.83531276 Eh
One Electron Energy -4683.89260897 Eh
Two Electron Energy 1880.05729621 Eh
Potential Energy -2901.28984731 Eh
Kinetic Energy 1448.51562393 Eh
Virial Ratio 2.00293997
Dispersion correction -0.012200711 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.61803 -2.23771 0.38032
y 11.10515 -9.63181 1.47334
z 8.23672 -6.17022 2.06650
μ [Debye] 6.52296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77422338 Eh
Final Single Point Energy -1452.78642409
CPCM Dielectric -0.03095811 Eh
Nuclear Repulsion 1351.06108938 Eh
Dispersion correction -0.012200711 Eh

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