GENERAL INFO

Title: Se_20_P_1_20_F_1_P_1_20_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487908
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2Se
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 H9 1.014393
N1 C7 1.473023
N1 Se2 1.736216
Se2 F3 1.736705
Se2 N4 1.738873
N4 H10 1.015741
N4 C5 1.480500
C5 H11 1.089202
C5 H12 1.091093
C5 C6 1.514362
C6 H15 1.088557
C6 H14 1.092330
C6 H13 1.090237
C7 H17 1.089388
C7 H16 1.091280
C7 C8 1.517604
C8 H18 1.088709
C8 H19 1.089940
C8 H20 1.089032

Total SCF energy

Value Units
Total Energy -2768.55594386 Eh
Nuclear Repulsion 746.64646868 Eh
Electronic Energy -3515.20241254 Eh
One Electron Energy -5312.09708390 Eh
Two Electron Energy 1796.89467136 Eh
Potential Energy -5534.50982780 Eh
Kinetic Energy 2765.95388394 Eh
Virial Ratio 2.00094075
MP2 Energy -2769.54908264 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.43925 -3.19746 0.24179
y -12.03694 11.07301 -0.96393
z -10.43859 10.59863 0.16005
μ [Debye] 2.55856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2768.55594386 Eh
Dispersion correction -0.01266468 Eh
Final Single Point Energy -2769.56174732 Eh
Nuclear Repulsion 746.64646868 Eh
MP2 Energy -2769.54908264 Eh

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