GENERAL INFO

Title: Heptenophos_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383144
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 1.703253
P2 O6 1.474294
P2 O3 1.614614
P2 O4 1.582327
P2 O5 1.586799
O3 C10 1.360821
O4 C14 1.437139
O5 C15 1.436004
C7 C8 1.570301
C7 H16 1.090068
C7 C9 1.534770
C7 C10 1.498015
C8 C12 1.496404
C8 H17 1.090938
C8 C11 1.509809
C9 C13 1.502785
C9 H18 1.093394
C9 H19 1.092515
C10 C11 1.326737
C12 C13 1.330097
C12 H20 1.082062
C13 H21 1.083015
C14 H24 1.085985
C14 H22 1.089461
C14 H23 1.088931
C15 H26 1.089183
C15 H27 1.085587
C15 H25 1.088590

Solvation input

CPCM Dielectric -0.02778827Eh

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 -1452.77384364 Eh
Nuclear Repulsion 1345.10117463 Eh
Electronic Energy -2797.87501827 Eh
One Electron Energy -4671.65659888 Eh
Two Electron Energy 1873.78158062 Eh
Potential Energy -2901.29791879 Eh
Kinetic Energy 1448.52407515 Eh
Virial Ratio 2.00293386
Dispersion correction -0.012419590 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.58742 -2.00536 0.58207
y -4.96331 3.35134 -1.61197
z -6.42853 7.02114 0.59261
μ [Debye] 4.60932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77384364 Eh
Final Single Point Energy -1452.78626323
CPCM Dielectric -0.02778827 Eh
Nuclear Repulsion 1345.10117463 Eh
Dispersion correction -0.012419590 Eh

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