GENERAL INFO

Title: Se_20_P_1_20_F_P_1_20_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487911
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2Se
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 0

Bond distances

Atom1 Atom2 Distance
N1 Se4 1.821329
N1 H10 1.012528
N1 C2 1.458761
C2 H11 1.087363
C2 H12 1.095958
C2 C3 1.519197
C3 H13 1.089793
C3 H14 1.091742
C3 H15 1.089457
Se4 F5 1.806793
Se4 N7 1.809966
Se4 F6 1.835354
N7 C8 1.460830
N7 H16 1.013971
C8 H18 1.095546
C8 C9 1.519027
C8 H17 1.087319
C9 H21 1.091763
C9 H20 1.089721
C9 H19 1.089513

Total SCF energy

Value Units
Total Energy -2868.49099076 Eh
Nuclear Repulsion 888.66673277 Eh
Electronic Energy -3757.15772353 Eh
One Electron Energy -5753.77090785 Eh
Two Electron Energy 1996.61318432 Eh
Potential Energy -5734.23472977 Eh
Kinetic Energy 2865.74373900 Eh
Virial Ratio 2.00095865
MP2 Energy -2869.63703495 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.86635 2.14893 0.28258
y 22.33628 -21.53725 0.79903
z 12.76370 -12.46228 0.30142
μ [Debye] 2.28644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2868.49099076 Eh
Dispersion correction -0.01272798 Eh
Final Single Point Energy -2869.64976292 Eh
Nuclear Repulsion 888.66673277 Eh
MP2 Energy -2869.63703495 Eh

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