GENERAL INFO

Title: Se_24_P_1_24_O_P_1_24_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487962
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2OSe
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 C2 1.409450
N1 H17 1.016657
N1 Se8 1.848721
C2 C7 1.392484
C2 C3 1.393667
C3 H18 1.083042
C3 C4 1.385406
C4 H19 1.082039
C4 C5 1.387097
C5 C6 1.386912
C5 H20 1.081497
C6 H21 1.081998
C6 C7 1.385645
C7 H22 1.083139
Se8 O16 1.605573
Se8 N9 1.851911
N9 H23 1.014592
N9 C10 1.402244
C10 C15 1.394737
C10 C11 1.395032
C11 C12 1.385697
C11 H24 1.082043
C12 H25 1.082136
C12 C13 1.386819
C13 C14 1.387116
C13 H26 1.081415
C14 C15 1.384790
C14 H27 1.082093
C15 H28 1.083887

Total SCF energy

Value Units
Total Energy -3048.16595081 Eh
Nuclear Repulsion 1439.88516681 Eh
Electronic Energy -4488.05111761 Eh
One Electron Energy -7084.49659895 Eh
Two Electron Energy 2596.44548133 Eh
Potential Energy -6092.98304762 Eh
Kinetic Energy 3044.81709681 Eh
Virial Ratio 2.00109985
MP2 Energy -3049.7767013 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.42186 2.99549 -0.42637
y 17.74380 -16.82764 0.91617
z 11.52902 -11.20455 0.32447
μ [Debye] 2.69770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3048.16595081 Eh
Dispersion correction -0.02531006 Eh
Final Single Point Energy -3049.80201135 Eh
Nuclear Repulsion 1439.88516681 Eh
MP2 Energy -3049.7767013 Eh

Report data Creative Commons License
This HTML file Creative Commons License