GENERAL INFO

Title: Se_30_P_1_30_O_P_1_30_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488046
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2OSe
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 H10 1.013716
N1 H11 1.015832
N1 Se2 1.825573
Se2 O9 1.605087
Se2 N3 1.870683
N3 C4 1.397377
N3 C8 1.397448
C4 H12 1.082077
C4 C5 1.330782
C5 C6 1.498717
C5 H13 1.082089
C6 H14 1.097422
C6 C7 1.498941
C6 H15 1.097185
C7 H16 1.081907
C7 C8 1.330935
C8 H17 1.081038

Total SCF energy

Value Units
Total Energy -2779.76196260 Eh
Nuclear Repulsion 753.63925522 Eh
Electronic Energy -3533.40121782 Eh
One Electron Energy -5356.25848122 Eh
Two Electron Energy 1822.85726340 Eh
Potential Energy -5556.87499468 Eh
Kinetic Energy 2777.11303208 Eh
Virial Ratio 2.00095384
MP2 Energy -2780.80769783 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.11274 21.17169 0.05894
y 9.85651 -8.84700 1.00951
z 6.76642 -7.38217 -0.61575
μ [Debye] 3.00936

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2779.7619626 Eh
Dispersion correction -0.01373409 Eh
Final Single Point Energy -2780.82143192 Eh
Nuclear Repulsion 753.63925522 Eh
MP2 Energy -2780.80769783 Eh

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