GENERAL INFO

Title: C_15_P_1_15_F_1_P_1_15_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486852
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10FN2
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 H8 1.084463
C1 N2 1.465179
C1 H9 1.087488
C1 H10 1.087184
N2 H11 1.007933
N2 C3 1.309608
C3 N5 1.303923
C3 F4 1.298927
N5 C6 1.465602
N5 C7 1.460433
C6 H13 1.083660
C6 H12 1.088085
C6 H14 1.088078
C7 H16 1.085176
C7 H17 1.090745
C7 H15 1.090755

Total SCF energy

Value Units
Total Energy -366.62811963 Eh
Nuclear Repulsion 338.81883419 Eh
Electronic Energy -705.44695382 Eh
One Electron Energy -1159.96295348 Eh
Two Electron Energy 454.51599966 Eh
Potential Energy -732.32554375 Eh
Kinetic Energy 365.69742411 Eh
Virial Ratio 2.00254499
MP2 Energy -367.32503964 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.16835 2.87902 -0.28933
y 4.95052 -4.02910 0.92142
z -2.13098 1.71624 -0.41474
μ [Debye] 2.67161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -366.62811963 Eh
Dispersion correction -0.00737176 Eh
Final Single Point Energy -367.3324114 Eh
Nuclear Repulsion 338.81883419 Eh
MP2 Energy -367.32503964 Eh

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