GENERAL INFO

Title: PMDETA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315262
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C9H23N3
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 N2 1.442532
C1 H15 1.102526
C1 H13 1.091406
C1 H14 1.091034
N2 C4 1.448954
N2 C3 1.443388
C3 H16 1.102952
C3 H18 1.091054
C3 H17 1.089840
C4 C5 1.524734
C4 H20 1.102412
C4 H19 1.093610
C5 N6 1.450503
C5 H22 1.100895
C5 H21 1.088562
N6 C8 1.442889
N6 C7 1.441084
C7 H24 1.102277
C7 H23 1.091930
C7 H25 1.090345
C8 C9 1.527459
C8 H27 1.105409
C8 H26 1.094441
C9 N10 1.443340
C9 H29 1.106324
C9 H28 1.094136
N10 C12 1.442089
N10 C11 1.440839
C11 H31 1.102803
C11 H30 1.091595
C11 H32 1.091005
C12 H34 1.102812
C12 H35 1.090798
C12 H33 1.088792

Total SCF energy

Value Units
Total Energy -519.42145543 Eh
Nuclear Repulsion 806.40699743 Eh
Electronic Energy -1325.82845286 Eh
One Electron Energy -2303.24886534 Eh
Two Electron Energy 977.42041248 Eh
Potential Energy -1037.46124249 Eh
Kinetic Energy 518.03978706 Eh
Virial Ratio 2.00266711
MP2 Energy -520.58701864 Eh
Dispersion correction -0.019349822 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.39305 -0.07025 0.32279
y 1.53587 -1.41587 0.12000
z -1.94069 1.90679 -0.03389
μ [Debye] 0.87957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -519.42145543 Eh
Final Single Point Energy -520.60636846
Nuclear Repulsion 806.40699743 Eh
MP2 Energy -520.58701864 Eh
Dispersion correction -0.019349822 Eh

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