GENERAL INFO

Title: Se_39_P_1_39_F_1_P_1_39_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488147
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20FP2Se
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 1

Bond distances

Atom1 Atom2 Distance
C1 H13 1.089592
C1 H15 1.090085
C1 H14 1.088813
C1 C2 1.530872
C2 H17 1.091146
C2 H16 1.090918
C2 P3 1.853272
P3 C4 1.848345
P3 Se6 2.334746
C4 H18 1.093100
C4 H19 1.096217
C4 C5 1.519991
C5 H20 1.090521
C5 H21 1.089218
C5 H22 1.089054
Se6 F7 1.736097
Se6 P8 2.282109
P8 C11 1.850984
P8 C9 1.847084
C9 H24 1.095868
C9 H23 1.092483
C9 C10 1.521471
C10 H27 1.088576
C10 H25 1.089046
C10 H26 1.089476
C11 H28 1.090318
C11 C12 1.522440
C11 H29 1.095230
C12 H32 1.089386
C12 H31 1.089034
C12 H30 1.089074

Total SCF energy

Value Units
Total Energy -3498.01269834 Eh
Nuclear Repulsion 1498.86333099 Eh
Electronic Energy -4996.87602933 Eh
One Electron Energy -7815.18062255 Eh
Two Electron Energy 2818.30459322 Eh
Potential Energy -6989.84528465 Eh
Kinetic Energy 3491.83258630 Eh
Virial Ratio 2.00176988

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.68303 3.62554 -0.05749
y -11.63311 10.83218 -0.80093
z 15.37972 -15.26726 0.11246
μ [Debye] 2.06096

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3498.01269834 Eh
Dispersion correction -0.02151036 Eh
Final Single Point Energy -3497.9920257 Eh
Nuclear Repulsion 1498.86333099 Eh

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