GENERAL INFO

Title: C_20_P_1_20_O_P_1_20_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486930
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12N2O
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 H9 1.006742
N1 C2 1.446849
N1 C4 1.373335
C2 H11 1.088750
C2 H10 1.091849
C2 C3 1.521993
C3 H12 1.088828
C3 H14 1.090697
C3 H13 1.091418
C4 O8 1.213833
C4 N5 1.373447
N5 C6 1.446677
N5 H15 1.006719
C6 H17 1.088754
C6 H16 1.091868
C6 C7 1.521730
C7 H18 1.090664
C7 H20 1.088916
C7 H19 1.091394

Total SCF energy

Value Units
Total Energy -381.45862022 Eh
Nuclear Repulsion 396.00868020 Eh
Electronic Energy -777.46730041 Eh
One Electron Energy -1302.90534030 Eh
Two Electron Energy 525.43803988 Eh
Potential Energy -761.91735460 Eh
Kinetic Energy 380.45873438 Eh
Virial Ratio 2.00262811
MP2 Energy -382.2481477 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.13636 -0.01974 -0.15610
y 0.13918 0.02780 0.16698
z -1.23494 -0.16819 -1.40313
μ [Debye] 3.61348

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -381.45862022 Eh
Dispersion correction -0.00920593 Eh
Final Single Point Energy -382.25735364 Eh
Nuclear Repulsion 396.0086802 Eh
MP2 Energy -382.2481477 Eh

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