GENERAL INFO

Title: Se_30_P_1_30_F_1_P_1_30_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488039
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8FN2Se
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 Se2 1.782194
N1 H10 1.016634
N1 H11 1.015995
Se2 N4 1.741036
Se2 F3 1.733850
N4 C9 1.421042
N4 C5 1.426540
C5 C6 1.324000
C5 H12 1.082594
C6 H13 1.081526
C6 C7 1.489767
C7 H14 1.095635
C7 C8 1.489059
C7 H15 1.095008
C8 C9 1.326113
C8 H16 1.081630
C9 H17 1.078701

Total SCF energy

Value Units
Total Energy -2803.96304563 Eh
Nuclear Repulsion 774.38823614 Eh
Electronic Energy -3578.35128177 Eh
One Electron Energy -5414.43178236 Eh
Two Electron Energy 1836.08050059 Eh
Potential Energy -5603.25104679 Eh
Kinetic Energy 2799.28800116 Eh
Virial Ratio 2.00167008

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.85055 22.29085 0.44030
y 6.76778 -6.03320 0.73458
z -10.60192 9.97280 -0.62911
μ [Debye] 2.70108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2803.96304563 Eh
Dispersion correction -0.00989053 Eh
Final Single Point Energy -2803.93545265 Eh
Nuclear Repulsion 774.38823614 Eh

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