GENERAL INFO

Title: DIPy+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315288
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H17N3
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.469538
C1 H14 1.088691
C1 H15 1.088522
C1 H16 1.085326
N2 C3 1.470574
N2 C4 1.311230
C3 H19 1.089070
C3 H17 1.089040
C3 H18 1.085477
C4 N8 1.442105
C4 N5 1.311446
N5 C6 1.470557
N5 C7 1.469196
C6 H20 1.089142
C6 H22 1.089041
C6 H21 1.085768
C7 H24 1.088784
C7 H23 1.088391
C7 H25 1.085504
N8 C9 1.354520
N8 C13 1.354448
C9 C10 1.371507
C9 H26 1.081693
C10 C11 1.392066
C10 H27 1.081134
C11 C12 1.392295
C11 H28 1.082710
C12 C13 1.371502
C12 H29 1.081119
C13 H30 1.081586

Total SCF energy

Value Units
Total Energy -553.64558947 Eh
Nuclear Repulsion 851.60672420 Eh
Electronic Energy -1405.25231368 Eh
One Electron Energy -2423.31494475 Eh
Two Electron Energy 1018.06263108 Eh
Potential Energy -1105.95313543 Eh
Kinetic Energy 552.30754596 Eh
Virial Ratio 2.00242264
MP2 Energy -554.81799748 Eh
Dispersion correction -0.020627662 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.33999 7.45085 -1.88914
y -1.22377 0.97884 -0.24494
z 1.65402 -1.31690 0.33712
μ [Debye] 4.91724

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -553.64558947 Eh
Final Single Point Energy -554.83862514
Nuclear Repulsion 851.6067242 Eh
<S^2> 0.902 (expected value: 0.75)
MP2 Energy -554.81799748 Eh
Dispersion correction -0.020627662 Eh

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