GENERAL INFO

Title: DIPy_DSD-BLYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304787
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 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 N2 1.464651
C1 H16 1.088574
C1 H14 1.088370
C1 H15 1.085159
N2 C3 1.462745
N2 C4 1.308351
C3 H17 1.088205
C3 H18 1.087942
C3 H19 1.085324
C4 N8 1.436173
C4 N5 1.308588
N5 C7 1.464887
N5 C6 1.462500
C6 H20 1.088149
C6 H21 1.087973
C6 H22 1.085351
C7 H25 1.088528
C7 H23 1.088288
C7 H24 1.085006
N8 C13 1.351779
N8 C9 1.351449
C9 C10 1.370347
C9 H26 1.081099
C10 C11 1.389590
C10 H27 1.079743
C11 C12 1.389729
C11 H28 1.081364
C12 C13 1.370387
C12 H29 1.079699
C13 H30 1.081006

Solvation input

CPCM Dielectric -0.25011277Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -553.57701103 Eh
Nuclear Repulsion 854.51545575 Eh
Electronic Energy -1408.09246679 Eh
One Electron Energy -2411.62145867 Eh
Two Electron Energy 1003.52899188 Eh
Potential Energy -1105.49571114 Eh
Kinetic Energy 551.91870010 Eh
Virial Ratio 2.00300463
MP2 Energy -554.7480509 Eh
Dispersion correction -0.020746204 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -9.22577 9.39898 0.17321
y 1.66792 -1.69524 -0.02733
z -1.44912 1.48216 0.03304
μ [Debye] 0.45357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -553.57701103 Eh
Final Single Point Energy -554.7687971
CPCM Dielectric -0.25011277 Eh
Nuclear Repulsion 854.51545575 Eh
MP2 Energy -554.7480509 Eh
Dispersion correction -0.020746204 Eh

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