GENERAL INFO

Title: C_16_P_1_16_O_P_1_16_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486870
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
C1 H11 1.090983
C1 H9 1.086241
C1 H10 1.094910
C1 N2 1.444021
N2 C3 1.446341
N2 C4 1.380207
C3 H14 1.086043
C3 H12 1.095425
C3 H13 1.092712
C4 N5 1.380297
C4 O8 1.214023
N5 C6 1.443836
N5 C7 1.446340
C6 H16 1.090888
C6 H15 1.095058
C6 H17 1.086106
C7 H20 1.095364
C7 H18 1.092934
C7 H19 1.086090

Total SCF energy

Value Units
Total Energy -381.42387148 Eh
Nuclear Repulsion 417.35152802 Eh
Electronic Energy -798.77539951 Eh
One Electron Energy -1345.16538108 Eh
Two Electron Energy 546.38998158 Eh
Potential Energy -761.85700300 Eh
Kinetic Energy 380.43313151 Eh
Virial Ratio 2.00260424
MP2 Energy -382.21707169 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.16953 0.88664 -0.28289
y 5.23957 -3.97277 1.26680
z 2.22313 -1.68213 0.54100
μ [Debye] 3.57435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -381.42387148 Eh
Dispersion correction -0.01017009 Eh
Final Single Point Energy -382.22724178 Eh
Nuclear Repulsion 417.35152802 Eh
MP2 Energy -382.21707169 Eh

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