GENERAL INFO

Title: Se_22_R_1_22_R_1_22_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487939
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2Se
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 H14 1.088567
C1 H13 1.090239
C1 C2 1.520405
C1 H12 1.089894
C2 H15 1.090995
C2 H16 1.089608
C2 N3 1.480960
N3 Se6 1.720671
N3 C4 1.493407
C4 H17 1.093311
C4 H18 1.094335
C4 C5 1.510163
C5 H19 1.092045
C5 H20 1.090480
C5 H21 1.093896
Se6 N7 1.719650
N7 C10 1.480879
N7 C8 1.493842
C8 H23 1.094343
C8 H22 1.093198
C8 C9 1.510236
C9 H25 1.093828
C9 H26 1.092037
C9 H24 1.090587
C10 H27 1.090057
C10 H28 1.089700
C10 C11 1.520474
C11 H31 1.089966
C11 H29 1.090525
C11 H30 1.088778

Total SCF energy

Value Units
Total Energy -2825.22862783 Eh
Nuclear Repulsion 1094.50644143 Eh
Electronic Energy -3919.73506926 Eh
One Electron Energy -6053.59982482 Eh
Two Electron Energy 2133.86475556 Eh
Potential Energy -5645.25433599 Eh
Kinetic Energy 2820.02570816 Eh
Virial Ratio 2.00184499

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.44949 2.34471 -0.10478
y 8.62473 -8.23332 0.39141
z 10.20042 -9.73834 0.46208
μ [Debye] 1.56212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2825.22862783 Eh
Dispersion correction -0.01880959 Eh
Final Single Point Energy -2825.192129 Eh
Nuclear Repulsion 1094.50644143 Eh
Zero point vibrational energy 0.28667734 Eh
Total enthalpy -2824.88980204 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02119164 Eh
Rotational entropy 0.0148118 Eh
Translational entropy 0.0200085 Eh
Final entropy 0.05601195 Eh
Final Gibbs free energy -2824.94581399 Eh

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