GENERAL INFO

Title: DMAP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292115
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C7H10N2
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 N2 1.444966
C1 H10 1.093147
C1 H12 1.093070
C1 H11 1.085959
N2 C3 1.444825
N2 C4 1.353469
C3 H14 1.093270
C3 H13 1.093029
C3 H15 1.086079
C4 C5 1.409244
C4 C9 1.409240
C5 C6 1.380362
C5 H16 1.080529
C6 N7 1.330621
C6 H17 1.085500
N7 C8 1.330394
C8 C9 1.380186
C8 H18 1.085489
C9 H19 1.080328

Solvation input

CPCM Dielectric -0.01342757Eh

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 -381.44762595 Eh
Nuclear Repulsion 434.46506614 Eh
Electronic Energy -815.91269209 Eh
One Electron Energy -1376.12085965 Eh
Two Electron Energy 560.20816756 Eh
Potential Energy -759.94938779 Eh
Kinetic Energy 378.50176184 Eh
Virial Ratio 2.00778296
Dispersion correction -0.010774691 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.62608 7.22128 -2.40479
y -0.06666 0.04762 -0.01904
z 1.49978 -1.12789 0.37189
μ [Debye] 6.18534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -381.44762595 Eh
CPCM Dielectric -0.01342757 Eh
Nuclear Repulsion 434.46506614 Eh
Zero point vibrational energy 0.15861533 Eh
Dispersion correction -0.010774691 Eh

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