GENERAL INFO

Title: Se_37_P_1_37_F_1_P_1_37_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488123
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FP2Se
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
F1 Se2 1.730794
Se2 P6 2.343859
Se2 P3 2.297269
P3 C5 1.836118
P3 C4 1.836128
C4 H9 1.091837
C4 H10 1.087926
C4 H11 1.088389
C5 H14 1.092103
C5 H13 1.088378
C5 H12 1.088664
P6 C7 1.835310
P6 C8 1.842351
C7 H17 1.088920
C7 H15 1.089065
C7 H16 1.092853
C8 H19 1.088927
C8 H20 1.092942
C8 H18 1.089223

Total SCF energy

Value Units
Total Energy -3341.08736499 Eh
Nuclear Repulsion 955.70305314 Eh
Electronic Energy -4296.79041813 Eh
One Electron Energy -6524.57879965 Eh
Two Electron Energy 2227.78838153 Eh
Potential Energy -6677.38790838 Eh
Kinetic Energy 3336.30054339 Eh
Virial Ratio 2.00143477

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.13982 -0.20893 -0.06912
y -12.43740 12.06741 -0.36999
z 4.46464 -3.77645 0.68819
μ [Debye] 1.99378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3341.08736499 Eh
Dispersion correction -0.01201656 Eh
Final Single Point Energy -3341.07751592 Eh
Nuclear Repulsion 955.70305314 Eh

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