GENERAL INFO

Title: Se_24_P_1_24_O_P_1_24_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487961
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2OSe
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 C2 1.409450
N1 H17 1.016656
N1 Se8 1.848722
C2 C7 1.392483
C2 C3 1.393668
C3 H18 1.083041
C3 C4 1.385405
C4 H19 1.082038
C4 C5 1.387097
C5 C6 1.386913
C5 H20 1.081497
C6 H21 1.081998
C6 C7 1.385646
C7 H22 1.083140
Se8 O16 1.605573
Se8 N9 1.851911
N9 H23 1.014593
N9 C10 1.402244
C10 C15 1.394737
C10 C11 1.395032
C11 C12 1.385696
C11 H24 1.082044
C12 H25 1.082137
C12 C13 1.386819
C13 C14 1.387116
C13 H26 1.081415
C14 C15 1.384791
C14 H27 1.082093
C15 H28 1.083887

Total SCF energy

Value Units
Total Energy -3048.22145826 Eh
Nuclear Repulsion 1440.77603437 Eh
Electronic Energy -4488.99749263 Eh
One Electron Energy -7086.14032447 Eh
Two Electron Energy 2597.14283184 Eh
Potential Energy -6089.85186663 Eh
Kinetic Energy 3041.63040838 Eh
Virial Ratio 2.00216695

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.42186 3.10889 -0.31296
y 17.74380 -17.06134 0.68247
z 11.52902 -11.31908 0.20994
μ [Debye] 1.98160

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3048.22145826 Eh
Dispersion correction -0.01964542 Eh
Final Single Point Energy -3048.19170873 Eh
Nuclear Repulsion 1440.77603437 Eh

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