GENERAL INFO

Title: Heptenophos_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383197
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 1.699157
P2 O4 1.600596
P2 O5 1.591483
P2 O6 1.463125
P2 O3 1.609682
O3 C10 1.348520
O4 C14 1.425595
O5 C15 1.424968
C7 C9 1.538396
C7 H16 1.090535
C7 C8 1.569566
C7 C10 1.508576
C8 H17 1.092403
C8 C12 1.494708
C8 C11 1.507039
C9 H18 1.090297
C9 C13 1.502806
C9 H19 1.093188
C10 C11 1.327112
C12 H20 1.081620
C12 C13 1.328013
C13 H21 1.082795
C14 H24 1.089947
C14 H22 1.086798
C14 H23 1.091116
C15 H26 1.090852
C15 H25 1.086825
C15 H27 1.089984

Total SCF energy

Value Units
Total Energy -1452.76404104 Eh
Nuclear Repulsion 1346.85669058 Eh
Electronic Energy -2799.62073162 Eh
One Electron Energy -4674.39579757 Eh
Two Electron Energy 1874.77506595 Eh
Potential Energy -2901.31980755 Eh
Kinetic Energy 1448.55576651 Eh
Virial Ratio 2.00290515
Dispersion correction -0.013028222 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.38727 1.88782 0.50054
y 14.43600 -13.26688 1.16913
z 11.46999 -10.35563 1.11435
μ [Debye] 4.29796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.76404104 Eh
Final Single Point Energy -1452.77706926
Nuclear Repulsion 1346.85669058 Eh
Dispersion correction -0.013028222 Eh

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