GENERAL INFO

Title: Se_27_P_1_27_O_P_1_27_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487997
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2OSe
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 H9 1.015795
N1 H10 1.013762
N1 Se2 1.823349
Se2 N3 1.856495
Se2 O8 1.602862
N3 C4 1.373611
N3 C7 1.372410
C4 H11 1.076971
C4 C5 1.365055
C5 C6 1.420523
C5 H12 1.077911
C6 C7 1.364909
C6 H13 1.077736
C7 H14 1.076986

Total SCF energy

Value Units
Total Energy -2740.41102096 Eh
Nuclear Repulsion 648.79590207 Eh
Electronic Energy -3389.20692302 Eh
One Electron Energy -5094.20748044 Eh
Two Electron Energy 1705.00055742 Eh
Potential Energy -5476.66578804 Eh
Kinetic Energy 2736.25476708 Eh
Virial Ratio 2.00151896

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.41786 15.10268 0.68482
y -2.01350 1.00598 -1.00752
z 10.38212 -10.25348 0.12864
μ [Debye] 3.11370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2740.41102096 Eh
Dispersion correction -0.00785644 Eh
Final Single Point Energy -2740.39027047 Eh
Nuclear Repulsion 648.79590207 Eh

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