GENERAL INFO

Title: Se_30_P_1_30_F_1_P_1_30_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488040
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8FN2Se
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 1

Bond distances

Atom1 Atom2 Distance
N1 Se2 1.782194
N1 H10 1.016634
N1 H11 1.015995
Se2 N4 1.741037
Se2 F3 1.733849
N4 C9 1.421040
N4 C5 1.426540
C5 C6 1.323999
C5 H12 1.082594
C6 H13 1.081528
C6 C7 1.489767
C7 H14 1.095635
C7 C8 1.489059
C7 H15 1.095008
C8 C9 1.326113
C8 H16 1.081630
C9 H17 1.078701

Total SCF energy

Value Units
Total Energy -2804.13812357 Eh
Nuclear Repulsion 774.28657181 Eh
Electronic Energy -3578.42469538 Eh
One Electron Energy -5414.71148956 Eh
Two Electron Energy 1836.28679419 Eh
Potential Energy -5605.57946141 Eh
Kinetic Energy 2801.44133785 Eh
Virial Ratio 2.00096264
MP2 Energy -2805.18072404 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.85055 22.33706 0.48651
y 6.76778 -5.97621 0.79157
z -10.60192 9.97223 -0.62969
μ [Debye] 2.85292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2804.13812357 Eh
Dispersion correction -0.01338689 Eh
Final Single Point Energy -2805.19411094 Eh
Nuclear Repulsion 774.28657181 Eh
MP2 Energy -2805.18072404 Eh

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