GENERAL INFO

Title: C_39_P_1_39_F_P_1_39_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487166
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20F2P2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.369622
C6 F8 1.370860
P9 C6 1.876867
P9 C10 1.857210
P9 C12 1.855394
C10 H24 1.093472
C10 H25 1.091878
C10 C11 1.523397
C11 H27 1.090478
C11 H26 1.087999
C11 H28 1.090073
C12 H29 1.092433
C12 H30 1.091801
C12 C13 1.524413
C13 H33 1.090948
C13 H32 1.089835
C13 H31 1.090138

Total SCF energy

Value Units
Total Energy -1235.48370102 Eh
Nuclear Repulsion 1163.60320720 Eh
Electronic Energy -2399.08690823 Eh
One Electron Energy -4015.93020771 Eh
Two Electron Energy 1616.84329948 Eh
Potential Energy -2465.74313625 Eh
Kinetic Energy 1230.25943523 Eh
Virial Ratio 2.00424647

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.46301 -0.46587 -0.00286
y 0.44254 -0.45525 -0.01271
z 6.09689 -5.96327 0.13362
μ [Debye] 0.34124

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1235.48370102 Eh
Dispersion correction -0.02012397 Eh
Final Single Point Energy -1235.45415775 Eh
Nuclear Repulsion 1163.6032072 Eh

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