GENERAL INFO

Title: /housane_references REF20_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479111
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C5H8N2
Calculation type: Single point
Method: DFT ( M062X )

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 N6 1.490517
C1 H8 1.084340
C1 C7 1.524927
C1 C2 1.549923
C2 H10 1.088488
C2 H9 1.088480
C2 C3 1.546562
C3 C4 1.549890
C3 H12 1.088495
C3 H11 1.088501
C4 H13 1.084350
C4 C7 1.525006
C4 N5 1.490482
N5 N6 1.235522
C7 H15 1.089312
C7 H14 1.088110

Solvation input

CPCM Dielectric -0.01273038213039Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -304.81088781625198 Eh
Nuclear Repulsion 315.11527913373112 Eh
Electronic Energy -619.91342494215451 Eh
One Electron Energy -1035.09912254843721 Eh
Two Electron Energy 415.18569760628276 Eh
Potential Energy -608.32368359589236 Eh
Kinetic Energy 303.51279577964044 Eh
Virial Ratio 2.00427689393878

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.458711413 -2.046250273 0.412461140
y 2.701070620 -2.024255116 0.676815504
z 4.765529705 -3.013217369 1.752312336
μ [Debye] 4.888454441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -304.81088782 Eh
Dispersion correction -0.00014828 Eh
Final Single Point Energy -304.8110361 Eh
CPCM Dielectric -0.01273038 Eh
Nuclear Repulsion 315.11527913 Eh

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