GENERAL INFO

Title: Se_16_P_1_16_O_P_1_16_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487853
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OSe
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
C1 H11 1.098691
C1 H10 1.090154
C1 N2 1.447048
C1 H9 1.091882
N2 Se4 1.855294
N2 C3 1.447297
C3 H13 1.098360
C3 H12 1.092428
C3 H14 1.087391
Se4 O8 1.611405
Se4 N5 1.833901
N5 C6 1.449978
N5 C7 1.450499
C6 H16 1.092113
C6 H17 1.095027
C6 H15 1.087950
C7 H19 1.091515
C7 H18 1.096470
C7 H20 1.091834

Total SCF energy

Value Units
Total Energy -2744.03086073 Eh
Nuclear Repulsion 750.02399451 Eh
Electronic Energy -3494.05485524 Eh
One Electron Energy -5301.51204198 Eh
Two Electron Energy 1807.45718674 Eh
Potential Energy -5483.73041508 Eh
Kinetic Energy 2739.69955435 Eh
Virial Ratio 2.00158094

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.09545 -0.17531 -0.27076
y 11.03996 -11.23670 -0.19674
z 11.83664 -10.63162 1.20501
μ [Debye] 3.17885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2744.03086073 Eh
Dispersion correction -0.01090964 Eh
Final Single Point Energy -2744.00029681 Eh
Nuclear Repulsion 750.02399451 Eh

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