GENERAL INFO

Title: Se_15_R_1_15_R_1_15_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487845
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2Se
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 2

Bond distances

Atom1 Atom2 Distance
C1 H8 1.090384
C1 H7 1.088526
C1 N2 1.481930
C1 H9 1.090205
N2 H10 1.023506
N2 Se3 1.708226
Se3 N4 1.708193
N4 C5 1.467511
N4 C6 1.482719
C5 H12 1.093603
C5 H13 1.087772
C5 H11 1.093885
C6 H15 1.091351
C6 H14 1.090415
C6 H16 1.091339

Total SCF energy

Value Units
Total Energy -2629.20695094 Eh
Nuclear Repulsion 488.97304360 Eh
Electronic Energy -3118.17999454 Eh
One Electron Energy -4592.45695043 Eh
Two Electron Energy 1474.27695588 Eh
Potential Energy -5256.07767000 Eh
Kinetic Energy 2626.87071906 Eh
Virial Ratio 2.00088936
MP2 Energy -2629.97686065 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -5.99279 5.63415 -0.35863
y 9.32543 -8.45696 0.86847
z 5.71097 -5.19493 0.51604
μ [Debye] 2.72478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2629.20695094 Eh
Dispersion correction -0.00972364 Eh
Final Single Point Energy -2629.9865843 Eh
Nuclear Repulsion 488.9730436 Eh
MP2 Energy -2629.97686065 Eh

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