GENERAL INFO

Title: Se_20_P_1_20_F_P_1_20_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487910
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2Se
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 0

Bond distances

Atom1 Atom2 Distance
N1 Se4 1.821329
N1 H10 1.012527
N1 C2 1.458761
C2 H11 1.087365
C2 H12 1.095958
C2 C3 1.519197
C3 H13 1.089793
C3 H14 1.091742
C3 H15 1.089457
Se4 F5 1.806793
Se4 N7 1.809966
Se4 F6 1.835354
N7 C8 1.460830
N7 H16 1.013972
C8 H18 1.095546
C8 C9 1.519026
C8 H17 1.087321
C9 H21 1.091762
C9 H20 1.089721
C9 H19 1.089514

Total SCF energy

Value Units
Total Energy -2868.32796195 Eh
Nuclear Repulsion 889.16728417 Eh
Electronic Energy -3757.49524612 Eh
One Electron Energy -5754.84739918 Eh
Two Electron Energy 1997.35215306 Eh
Potential Energy -5731.63195984 Eh
Kinetic Energy 2863.30399789 Eh
Virial Ratio 2.00175460

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.86635 2.14602 0.27967
y 22.33628 -21.55042 0.78586
z 12.76370 -12.56813 0.19557
μ [Debye] 2.17772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2868.32796195 Eh
Dispersion correction -0.01063784 Eh
Final Single Point Energy -2868.28099759 Eh
Nuclear Repulsion 889.16728417 Eh

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