GENERAL INFO

Title: Heptenophos_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383192
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 1.701183
P2 O3 1.613145
P2 O5 1.593302
P2 O4 1.597655
P2 O6 1.463680
O3 C10 1.349164
O4 C14 1.426805
O5 C15 1.425120
C7 C9 1.537382
C7 H16 1.090772
C7 C8 1.570517
C7 C10 1.507828
C8 C12 1.495265
C8 C11 1.507038
C8 H17 1.092353
C9 H18 1.090357
C9 C13 1.502298
C9 H19 1.093216
C10 C11 1.327062
C12 C13 1.328227
C12 H20 1.081624
C13 H21 1.082769
C14 H22 1.089891
C14 H23 1.086976
C14 H24 1.090852
C15 H25 1.086961
C15 H26 1.091208
C15 H27 1.090038

Total SCF energy

Value Units
Total Energy -1452.76342233 Eh
Nuclear Repulsion 1358.75198029 Eh
Electronic Energy -2811.51540262 Eh
One Electron Energy -4698.18380248 Eh
Two Electron Energy 1886.66839986 Eh
Potential Energy -2901.31429889 Eh
Kinetic Energy 1448.55087656 Eh
Virial Ratio 2.00290811
Dispersion correction -0.013553966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.19488 0.50483 0.69970
y 13.10735 -12.16910 0.93825
z 11.06141 -9.92177 1.13964
μ [Debye] 4.15230

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76342233 Eh
Final Single Point Energy -1452.7769763
Nuclear Repulsion 1358.75198029 Eh
Dispersion correction -0.013553966 Eh

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