GENERAL INFO

Title: Dicrotophos_CONF60_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385142
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 1.619966
P1 O4 1.583272
P1 O3 1.600724
P1 O5 1.464402
O2 C8 1.381901
O3 C14 1.426234
O4 C15 1.420603
O6 C10 1.217097
N7 C13 1.441889
N7 C10 1.364324
N7 C12 1.443486
C8 C11 1.485564
C8 C9 1.335169
C9 H16 1.082954
C9 C10 1.483834
C11 H18 1.083279
C11 H19 1.091867
C11 H17 1.090854
C12 H20 1.093704
C12 H21 1.092058
C12 H22 1.084990
C13 H23 1.092063
C13 H25 1.094154
C13 H24 1.086210
C14 H26 1.090461
C14 H28 1.087624
C14 H27 1.089049
C15 H29 1.090641
C15 H30 1.090515
C15 H31 1.087179

Total SCF energy

Value Units
Total Energy -1086.91008536 Eh
Nuclear Repulsion 1253.34463763 Eh
Electronic Energy -2340.25472299 Eh
One Electron Energy -3981.25125287 Eh
Two Electron Energy 1640.99652987 Eh
Potential Energy -2169.85204892 Eh
Kinetic Energy 1082.94196356 Eh
Virial Ratio 2.00366421
Dispersion correction -0.012790647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.13784 -14.39566 0.74218
y 5.49601 -3.63929 1.85672
z 6.36601 -4.90860 1.45741
μ [Debye] 6.28924

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91008536 Eh
Final Single Point Energy -1086.92287601
Nuclear Repulsion 1253.34463763 Eh
Dispersion correction -0.012790647 Eh

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