GENERAL INFO

Title: 4_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292071
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H12FN2
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 1.462438
C1 H11 1.088943
C1 H9 1.087672
C1 H10 1.084545
N2 C8 1.459422
N2 C3 1.305518
C3 F4 1.311979
C3 N5 1.306036
N5 C6 1.463068
N5 C7 1.459865
C6 H12 1.088969
C6 H14 1.087388
C6 H13 1.084758
C7 H17 1.088348
C7 H15 1.088182
C7 H16 1.085452
C8 H20 1.088273
C8 H19 1.088227
C8 H18 1.085368

Solvation input

CPCM Dielectric -0.07299923Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -406.10575857 Eh
Nuclear Repulsion 428.42618510 Eh
Electronic Energy -834.53194367 Eh
One Electron Energy -1389.47731472 Eh
Two Electron Energy 554.94537106 Eh
Potential Energy -809.21233911 Eh
Kinetic Energy 403.10658054 Eh
Virial Ratio 2.00744016
Dispersion correction -0.009834545 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.42995 0.38046 -0.04950
y -7.58041 6.66096 -0.91945
z 2.91193 -2.56067 0.35126
μ [Debye] 2.50496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -406.10575857 Eh
Final Single Point Energy -406.07438385
CPCM Dielectric -0.07299923 Eh
Nuclear Repulsion 428.4261851 Eh
Zero point vibrational energy 0.17299634 Eh
Dispersion correction -0.009834545 Eh
Total enthalpy -405.89019585 Eh
Final Gibbs free energy -405.93583633 Eh

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