GENERAL INFO

Title: Se_13_P_1_13_F_P_1_13_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487815
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6F2N2Se
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 Se2 1.814767
N1 H7 1.010516
N1 H8 1.010985
Se2 F3 1.810623
Se2 F4 1.825381
Se2 N5 1.804047
N5 H9 1.011855
N5 C6 1.453530
C6 H12 1.092708
C6 H10 1.085891
C6 H11 1.089446

Total SCF energy

Value Units
Total Energy -2750.94166860 Eh
Nuclear Repulsion 564.55382515 Eh
Electronic Energy -3315.49549375 Eh
One Electron Energy -4950.17337800 Eh
Two Electron Energy 1634.67788424 Eh
Potential Energy -5499.45916731 Eh
Kinetic Energy 2748.51749870 Eh
Virial Ratio 2.00088199
MP2 Energy -2751.81312351 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.09235 -8.25243 -0.16008
y -4.28427 4.13618 -0.14808
z -9.80830 9.21555 -0.59275
μ [Debye] 1.60536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.9416686 Eh
Dispersion correction -0.0072883 Eh
Final Single Point Energy -2751.8204118 Eh
Nuclear Repulsion 564.55382515 Eh
MP2 Energy -2751.81312351 Eh

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