GENERAL INFO

Title: C_16_P_1_16_F_1_P_1_16_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486864
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12FN2
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.088758
C1 H9 1.085592
C1 H10 1.088696
N2 C3 1.466458
N2 C4 1.308340
C3 H12 1.085008
C3 H13 1.087747
C3 H14 1.089020
C4 F5 1.308612
C4 N6 1.308121
N6 C7 1.466699
N6 C8 1.461235
C7 H16 1.089143
C7 H17 1.084604
C7 H15 1.087763
C8 H18 1.085362
C8 H20 1.088454
C8 H19 1.088804

Total SCF energy

Value Units
Total Energy -405.80155169 Eh
Nuclear Repulsion 427.88411478 Eh
Electronic Energy -833.68566647 Eh
One Electron Energy -1388.78511289 Eh
Two Electron Energy 555.09944642 Eh
Potential Energy -810.56954227 Eh
Kinetic Energy 404.76799058 Eh
Virial Ratio 2.00255347
MP2 Energy -406.59259076 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.76692 0.68741 -0.07951
y 6.73120 -5.99095 0.74024
z 4.34387 -3.86732 0.47655
μ [Debye] 2.24685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -405.80155169 Eh
Dispersion correction -0.00971109 Eh
Final Single Point Energy -406.60230185 Eh
Nuclear Repulsion 427.88411478 Eh
MP2 Energy -406.59259076 Eh

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