GENERAL INFO

Title: Se_16_P_1_16_O_P_1_16_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487854
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OSe
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
C1 H11 1.098690
C1 H10 1.090154
C1 N2 1.447048
C1 H9 1.091882
N2 Se4 1.855294
N2 C3 1.447297
C3 H13 1.098359
C3 H12 1.092429
C3 H14 1.087393
Se4 O8 1.611405
Se4 N5 1.833901
N5 C6 1.449977
N5 C7 1.450499
C6 H16 1.092113
C6 H17 1.095027
C6 H15 1.087951
C7 H19 1.091514
C7 H18 1.096470
C7 H20 1.091835

Total SCF energy

Value Units
Total Energy -2744.13998456 Eh
Nuclear Repulsion 749.93777488 Eh
Electronic Energy -3494.07775943 Eh
One Electron Energy -5301.51114005 Eh
Two Electron Energy 1807.43338061 Eh
Potential Energy -5485.72848600 Eh
Kinetic Energy 2741.58850144 Eh
Virial Ratio 2.00093066
MP2 Energy -2745.14154947 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.09545 -0.21810 -0.31356
y 11.03996 -11.24231 -0.20236
z 11.83664 -10.47612 1.36051
μ [Debye] 3.58588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2744.13998456 Eh
Dispersion correction -0.01389745 Eh
Final Single Point Energy -2745.15544691 Eh
Nuclear Repulsion 749.93777488 Eh
MP2 Energy -2745.14154947 Eh

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