GENERAL INFO

Title: C_39_P_1_39_F_P_1_39_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487167
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20F2P2
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 0

Bond distances

Atom1 Atom2 Distance
C1 H14 1.089872
C1 H15 1.090740
C1 H16 1.090130
C1 C2 1.524664
C2 H17 1.092139
C2 H18 1.092121
C2 P3 1.856114
P3 C6 1.876093
P3 C4 1.857926
C4 H19 1.093557
C4 C5 1.523422
C4 H20 1.092052
C5 H21 1.089904
C5 H22 1.090446
C5 H23 1.087514
C6 F7 1.369621
C6 F8 1.370859
P9 C6 1.876867
P9 C10 1.857209
P9 C12 1.855395
C10 H24 1.093472
C10 H25 1.091878
C10 C11 1.523397
C11 H27 1.090479
C11 H26 1.087998
C11 H28 1.090073
C12 H29 1.092433
C12 H30 1.091802
C12 C13 1.524413
C13 H33 1.090948
C13 H32 1.089835
C13 H31 1.090138

Total SCF energy

Value Units
Total Energy -1235.39347466 Eh
Nuclear Repulsion 1163.81629006 Eh
Electronic Energy -2399.20976472 Eh
One Electron Energy -4016.65879853 Eh
Two Electron Energy 1617.44903382 Eh
Potential Energy -2468.93826620 Eh
Kinetic Energy 1233.54479154 Eh
Virial Ratio 2.00149868
MP2 Energy -1236.65241099 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.46301 -0.45484 0.00817
y 0.44254 -0.43828 0.00426
z 6.09689 -5.85516 0.24172
μ [Debye] 0.61486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1235.39347466 Eh
Dispersion correction -0.02518714 Eh
Final Single Point Energy -1236.67759812 Eh
Nuclear Repulsion 1163.81629006 Eh
MP2 Energy -1236.65241099 Eh

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