GENERAL INFO

Title: C_16_P_1_16_F_1_P_1_16_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486863
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12FN2
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 1.460559
C1 H11 1.088757
C1 H9 1.085592
C1 H10 1.088695
N2 C3 1.466458
N2 C4 1.308340
C3 H12 1.085009
C3 H13 1.087747
C3 H14 1.089020
C4 F5 1.308611
C4 N6 1.308123
N6 C7 1.466699
N6 C8 1.461235
C7 H16 1.089144
C7 H17 1.084603
C7 H15 1.087762
C8 H18 1.085362
C8 H20 1.088453
C8 H19 1.088804

Total SCF energy

Value Units
Total Energy -406.03321001 Eh
Nuclear Repulsion 427.87907389 Eh
Electronic Energy -833.91228391 Eh
One Electron Energy -1388.53516184 Eh
Two Electron Energy 554.62287793 Eh
Potential Energy -809.11897998 Eh
Kinetic Energy 403.08576997 Eh
Virial Ratio 2.00731219

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.76692 0.69046 -0.07647
y 6.73120 -6.01717 0.71403
z 4.34387 -3.88327 0.46060
μ [Debye] 2.16849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -406.03321001 Eh
Dispersion correction -0.00980212 Eh
Final Single Point Energy -406.00198371 Eh
Nuclear Repulsion 427.87907389 Eh

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