GENERAL INFO

Title: Se_23_P_1_23_F_1_P_1_23_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487943
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2Se
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
N1 H11 1.018694
N1 H12 1.014356
N1 Se2 1.737071
Se2 F3 1.726789
Se2 N4 1.742754
N4 C5 1.435698
N4 H13 1.016024
C5 C6 1.390180
C5 C10 1.390019
C6 H14 1.082255
C6 C7 1.385526
C7 H15 1.081084
C7 C8 1.388477
C8 H16 1.081378
C8 C9 1.387576
C9 H17 1.081137
C9 C10 1.386636
C10 H18 1.082245

Total SCF energy

Value Units
Total Energy -2842.02686562 Eh
Nuclear Repulsion 850.50553142 Eh
Electronic Energy -3692.53239704 Eh
One Electron Energy -5616.72535169 Eh
Two Electron Energy 1924.19295465 Eh
Potential Energy -5679.10777756 Eh
Kinetic Energy 2837.08091194 Eh
Virial Ratio 2.00174332

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -27.71994 28.39108 0.67113
y 9.93486 -9.69725 0.23761
z -5.59800 5.12727 -0.47073
μ [Debye] 2.16942

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2842.02686562 Eh
Dispersion correction -0.01143829 Eh
Final Single Point Energy -2842.00123617 Eh
Nuclear Repulsion 850.50553142 Eh

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