GENERAL INFO

Title: Bipy_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292034
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H8N2
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 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.483539
C1 C8 1.393836
C1 N12 1.330697
C2 C7 1.393830
C2 N3 1.330705
N3 C4 1.324366
C4 C5 1.387262
C4 H13 1.084417
C5 C6 1.386444
C5 H14 1.081200
C6 C7 1.384373
C6 H15 1.082194
C7 H16 1.080241
C8 C9 1.384370
C8 H17 1.080236
C9 C10 1.386450
C9 H18 1.082194
C10 C11 1.387261
C10 H19 1.081199
C11 N12 1.324368
C11 H20 1.084417

Solvation input

CPCM Dielectric -0.01106406Eh

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 -494.31606591 Eh
Nuclear Repulsion 613.52240089 Eh
Electronic Energy -1107.83846680 Eh
One Electron Energy -1885.06488571 Eh
Two Electron Energy 777.22641891 Eh
Potential Energy -984.88718004 Eh
Kinetic Energy 490.57111413 Eh
Virial Ratio 2.00763386
Dispersion correction -0.012937365 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00005 -0.00006 -0.00001
y 0.00105 -0.00055 0.00050
z 0.00179 -0.00089 0.00089
μ [Debye] 0.00261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -494.31606591 Eh
Final Single Point Energy -494.29941155
CPCM Dielectric -0.01106406 Eh
Nuclear Repulsion 613.52240089 Eh
Zero point vibrational energy 0.15496679 Eh
Dispersion correction -0.012937365 Eh
Total enthalpy -494.13469968 Eh
Final Gibbs free energy -494.17848328 Eh

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