GENERAL INFO

Title: 5_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292075
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H13N2
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 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.458287
C1 H8 1.089410
C1 H9 1.088663
C1 H10 1.086314
N2 C7 1.456888
N2 C3 1.310446
C3 N4 1.310640
C3 H11 1.082936
N4 C5 1.458243
N4 C6 1.456942
C5 H13 1.089314
C5 H12 1.088772
C5 H14 1.086503
C6 H16 1.089239
C6 H17 1.087617
C6 H15 1.084565
C7 H19 1.089158
C7 H18 1.087558
C7 H20 1.084629

Solvation input

CPCM Dielectric -0.07406300Eh

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 -307.05281415 Eh
Nuclear Repulsion 334.23827015 Eh
Electronic Energy -641.29108430 Eh
One Electron Energy -1064.59509414 Eh
Two Electron Energy 423.30400984 Eh
Potential Energy -611.64448011 Eh
Kinetic Energy 304.59166596 Eh
Virial Ratio 2.00808016
Dispersion correction -0.009618677 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00064 0.00355 0.00291
y -1.29671 1.48492 0.18821
z -0.11240 0.12184 0.00944
μ [Debye] 0.47905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -307.05281415 Eh
CPCM Dielectric -0.074063 Eh
Nuclear Repulsion 334.23827015 Eh
Zero point vibrational energy 0.18138511 Eh
Dispersion correction -0.009618677 Eh

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