GENERAL INFO

Title: BTFFH_MeCN_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292214
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C9H16FN2
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
F1 C2 1.313953
C2 N3 1.302970
C2 N8 1.302396
N3 C7 1.478938
N3 C4 1.474103
C4 C5 1.521935
C4 H14 1.089740
C4 H13 1.088305
C5 C6 1.523054
C5 H15 1.091188
C5 H16 1.088195
C6 C7 1.521135
C6 H17 1.091414
C6 H18 1.088338
C7 H20 1.090878
C7 H19 1.088583
N8 C9 1.478839
N8 C12 1.474555
C9 C10 1.520776
C9 H21 1.090827
C9 H22 1.088518
C10 C11 1.523019
C10 H23 1.091346
C10 H24 1.088478
C11 C12 1.521740
C11 H26 1.091310
C11 H25 1.088282
C12 H27 1.089655
C12 H28 1.088066

Solvation input

CPCM Dielectric -0.07363549Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -560.65017574 Eh
Nuclear Repulsion 774.10738505 Eh
Electronic Energy -1334.75756079 Eh
One Electron Energy -2282.45507691 Eh
Two Electron Energy 947.69751612 Eh
Potential Energy -1117.05269894 Eh
Kinetic Energy 556.40252320 Eh
Virial Ratio 2.00763414
Dispersion correction -0.016465856 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.53003 1.43861 -0.09142
y -8.79677 8.23118 -0.56559
z -1.72467 1.61627 -0.10840
μ [Debye] 1.48211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -560.65017574 Eh
CPCM Dielectric -0.07363549 Eh
Nuclear Repulsion 774.10738505 Eh
Zero point vibrational energy 0.25831158 Eh
Dispersion correction -0.016465856 Eh

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