GENERAL INFO

Title: Dicrotophos_CONF67_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385137
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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
P1 O3 1.591547
P1 O2 1.604213
P1 O5 1.464276
P1 O4 1.603261
O2 C8 1.381414
O3 C14 1.423036
O4 C15 1.423372
O6 C10 1.218135
N7 C13 1.442681
N7 C10 1.363740
N7 C12 1.442980
C8 C11 1.488113
C8 C9 1.333058
C9 H16 1.082028
C9 C10 1.483166
C11 H17 1.083924
C11 H19 1.091831
C11 H18 1.090626
C12 H22 1.093131
C12 H21 1.092820
C12 H20 1.084738
C13 H25 1.090808
C13 H23 1.094494
C13 H24 1.086978
C14 H28 1.090804
C14 H26 1.087115
C14 H27 1.090747
C15 H29 1.089674
C15 H31 1.087412
C15 H30 1.091672

Total SCF energy

Value Units
Total Energy -1086.91019372 Eh
Nuclear Repulsion 1248.56284709 Eh
Electronic Energy -2335.47304081 Eh
One Electron Energy -3971.75529173 Eh
Two Electron Energy 1636.28225092 Eh
Potential Energy -2169.85552696 Eh
Kinetic Energy 1082.94533324 Eh
Virial Ratio 2.00366118
Dispersion correction -0.012634413 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.17765 -10.77440 0.40325
y -2.49154 2.47121 -0.02033
z -4.13476 3.39788 -0.73688
μ [Debye] 2.13573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91019372 Eh
Final Single Point Energy -1086.92282813
Nuclear Repulsion 1248.56284709 Eh
Dispersion correction -0.012634413 Eh

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