GENERAL INFO

Title: Se_30_P_1_30_O_P_1_30_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488045
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2OSe
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 H10 1.013716
N1 H11 1.015833
N1 Se2 1.825573
Se2 O9 1.605087
Se2 N3 1.870683
N3 C4 1.397378
N3 C8 1.397448
C4 H12 1.082076
C4 C5 1.330782
C5 C6 1.498718
C5 H13 1.082089
C6 H14 1.097421
C6 C7 1.498940
C6 H15 1.097185
C7 H16 1.081907
C7 C8 1.330935
C8 H17 1.081038

Total SCF energy

Value Units
Total Energy -2779.62169356 Eh
Nuclear Repulsion 753.60870842 Eh
Electronic Energy -3533.23040197 Eh
One Electron Energy -5356.04998032 Eh
Two Electron Energy 1822.81957834 Eh
Potential Energy -5554.73406164 Eh
Kinetic Energy 2775.11236808 Eh
Virial Ratio 2.00162492

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.11274 21.36535 0.25261
y 9.85651 -8.99476 0.86175
z 6.76642 -7.31052 -0.54410
μ [Debye] 2.66885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2779.62169356 Eh
Dispersion correction -0.0101417 Eh
Final Single Point Energy -2779.59624534 Eh
Nuclear Repulsion 753.60870842 Eh

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