GENERAL INFO

Title: C_40_R_1_40_R_1_40_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487197
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C19H16P2
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 C21 1.404981
C1 P2 1.728814
C1 C17 1.406472
P2 C3 1.588425
P2 H22 1.399146
C3 P4 1.611477
P4 C11 1.737772
P4 C5 1.739331
C5 C6 1.406541
C5 C10 1.404908
C6 C7 1.379745
C6 H23 1.082394
C7 C8 1.391531
C7 H24 1.080956
C8 H25 1.081885
C8 C9 1.393037
C9 H26 1.080956
C9 C10 1.378062
C10 H27 1.081995
C11 C12 1.406795
C11 C16 1.405074
C12 C13 1.379802
C12 H28 1.082426
C13 C14 1.391265
C13 H29 1.080985
C14 C15 1.393582
C14 H30 1.081888
C15 H31 1.080897
C15 C16 1.377716
C16 H32 1.082152
C17 C18 1.379611
C17 H33 1.083754
C18 H34 1.080828
C18 C19 1.391047
C19 H35 1.081932
C19 C20 1.395953
C20 H36 1.080896
C20 C21 1.375927
C21 H37 1.082205

Total SCF energy

Value Units
Total Energy -1412.99238605 Eh
Nuclear Repulsion 1689.56801438 Eh
Electronic Energy -3102.56040043 Eh
One Electron Energy -5249.61842767 Eh
Two Electron Energy 2147.05802724 Eh
Potential Energy -2823.39031924 Eh
Kinetic Energy 1410.39793319 Eh
Virial Ratio 2.00183952
MP2 Energy -1414.69801413 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.64704 1.42168 0.77463
y -1.32926 1.48195 0.15270
z 3.83126 -4.33656 -0.50530
μ [Debye] 2.38265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1412.99238605 Eh
Dispersion correction -0.03816342 Eh
Final Single Point Energy -1414.73617756 Eh
Nuclear Repulsion 1689.56801438 Eh
MP2 Energy -1414.69801413 Eh

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