GENERAL INFO

Title: Se_16_P_1_16_F_1_P_1_16_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487847
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2Se
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 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.470623
C1 H11 1.088455
C1 H10 1.089368
C1 H9 1.091068
N2 Se4 1.752682
N2 C3 1.467749
C3 H12 1.086401
C3 H14 1.088746
C3 H13 1.090785
Se4 N6 1.739275
Se4 F5 1.737558
N6 C7 1.467872
N6 C8 1.458530
C7 H15 1.090001
C7 H17 1.090804
C7 H16 1.088448
C8 H19 1.091122
C8 H18 1.088704
C8 H20 1.087016

Total SCF energy

Value Units
Total Energy -2768.38656747 Eh
Nuclear Repulsion 769.98609221 Eh
Electronic Energy -3538.37265968 Eh
One Electron Energy -5357.94583083 Eh
Two Electron Energy 1819.57317115 Eh
Potential Energy -5532.28396380 Eh
Kinetic Energy 2763.89739633 Eh
Virial Ratio 2.00162422

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.78832 0.85877 0.07045
y 7.26744 -7.39384 -0.12640
z -14.75896 13.81967 -0.93930
μ [Debye] 2.41566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2768.38656747 Eh
Dispersion correction -0.01068443 Eh
Final Single Point Energy -2768.35517858 Eh
Nuclear Repulsion 769.98609221 Eh

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