GENERAL INFO

Title: Dicrotophos_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385144
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 O2 1.602318
P1 O4 1.593946
P1 O5 1.464367
P1 O3 1.604321
O2 C8 1.382289
O3 C14 1.423526
O4 C15 1.423980
O6 C10 1.217219
N7 C12 1.442671
N7 C13 1.442045
N7 C10 1.363210
C8 C11 1.486568
C8 C9 1.331199
C9 C10 1.485656
C9 H16 1.082950
C11 H18 1.083811
C11 H17 1.091491
C11 H19 1.091452
C12 H21 1.092295
C12 H22 1.093689
C12 H20 1.085071
C13 H24 1.092557
C13 H23 1.086767
C13 H25 1.094206
C14 H26 1.087564
C14 H27 1.091836
C14 H28 1.089759
C15 H30 1.090541
C15 H31 1.087325
C15 H29 1.090924

Total SCF energy

Value Units
Total Energy -1086.91017823 Eh
Nuclear Repulsion 1253.00013789 Eh
Electronic Energy -2339.91031612 Eh
One Electron Energy -3980.41013807 Eh
Two Electron Energy 1640.49982195 Eh
Potential Energy -2169.84999404 Eh
Kinetic Energy 1082.93981581 Eh
Virial Ratio 2.00366628
Dispersion correction -0.013039930 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.53090 -8.64838 -0.11748
y 1.11858 -0.50708 0.61151
z 10.20948 -8.50333 1.70615
μ [Debye] 4.61650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91017823 Eh
Final Single Point Energy -1086.92321816
Nuclear Repulsion 1253.00013789 Eh
Dispersion correction -0.013039930 Eh

Report data Creative Commons License
This HTML file Creative Commons License