GENERAL INFO

Title: Se_28_P_1_28_F_P_1_28_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488006
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F4N2Se
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
F1 N2 1.349944
N2 F3 1.375438
N2 Se4 1.977441
Se4 N7 1.811376
Se4 F5 1.793182
Se4 F6 1.791299
N7 C11 1.386401
N7 C8 1.388162
C8 C9 1.356920
C8 H12 1.073996
C9 H13 1.077511
C9 C10 1.423274
C10 H14 1.077678
C10 C11 1.357109
C11 H15 1.073420

Total SCF energy

Value Units
Total Energy -3062.63800304 Eh
Nuclear Repulsion 1105.87584476 Eh
Electronic Energy -4168.51384780 Eh
One Electron Energy -6457.74716439 Eh
Two Electron Energy 2289.23331659 Eh
Potential Energy -6119.43430232 Eh
Kinetic Energy 3056.79629928 Eh
Virial Ratio 2.00191105

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.20474 -18.73658 0.46816
y -6.43681 6.60682 0.17002
z 7.61546 -7.87522 -0.25976
μ [Debye] 1.42783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3062.63800304 Eh
Dispersion correction -0.00862137 Eh
Final Single Point Energy -3062.59813099 Eh
Nuclear Repulsion 1105.87584476 Eh

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