GENERAL INFO

Title: Se_21_P_1_21_F_1_P_1_21_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487920
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16FN2Se
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 H11 1.016633
N1 Se4 1.747669
N1 C2 1.480346
C2 H12 1.091547
C2 C3 1.515627
C2 H13 1.089744
C3 H14 1.089074
C3 H16 1.089848
C3 H15 1.090332
Se4 F5 1.745136
Se4 N6 1.729078
N6 C7 1.469775
N6 C9 1.482749
C7 H18 1.091527
C7 H17 1.090143
C7 C8 1.518614
C8 H20 1.088982
C8 H19 1.089267
C8 H21 1.090145
C9 H22 1.091663
C9 H23 1.093667
C9 C10 1.515098
C10 H24 1.089221
C10 H25 1.088717
C10 H26 1.089378

Total SCF energy

Value Units
Total Energy -2846.92591230 Eh
Nuclear Repulsion 989.91281170 Eh
Electronic Energy -3836.83872400 Eh
One Electron Energy -5900.62003365 Eh
Two Electron Energy 2063.78130965 Eh
Potential Energy -5691.03628362 Eh
Kinetic Energy 2844.11037132 Eh
Virial Ratio 2.00098995
MP2 Energy -2848.10440379 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.82807 7.75726 -0.07081
y -11.77484 11.56013 -0.21472
z -8.73783 7.85941 -0.87841
μ [Debye] 2.30552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2846.9259123 Eh
Dispersion correction -0.01706182 Eh
Final Single Point Energy -2848.12146561 Eh
Nuclear Repulsion 989.9128117 Eh
MP2 Energy -2848.10440379 Eh

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