GENERAL INFO

Title: of_1_20250715235404
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100041
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H4IN
Calculation type: Geometry optimization Minimum
Method: DFT ( B97-3c )

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 1.383497
C1 C6 1.387896
C1 H7 1.079558
C2 I13 2.103129
C2 C3 1.401380
C3 C11 1.414753
C3 C4 1.401107
C4 H8 1.079795
C4 C5 1.380802
C5 C6 1.388511
C5 H9 1.080445
C6 H10 1.080933
C11 N12 1.160357

Solvation input

CPCM Dielectric -0.01810810013358Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
N 1.8900
I 1.9800

Total SCF energy

Value Units
Total Energy -621.73306995765620 Eh
Nuclear Repulsion 492.19446918469350 Eh
Electronic Energy -1113.91034982993619 Eh
One Electron Energy -1931.37386390228357 Eh
Two Electron Energy 817.46351407234738 Eh
Potential Energy -1056.45700365214952 Eh
Kinetic Energy 434.72393369449338 Eh
Virial Ratio 2.43017906714698

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -35.965306730 33.280976263 -2.684330467
y 108.450281927 -108.135437059 0.314844868
z -0.091599320 0.090240712 -0.001358608
μ [Debye] 6.869798289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -621.73306996 Eh
Dispersion correction -0.04048357 Eh
Final Single Point Energy -621.82234143 Eh
CPCM Dielectric -0.0181081 Eh
Nuclear Repulsion 492.19446918 Eh
Zero point vibrational energy 0.08704017 Eh
Total enthalpy -621.72655803 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00837833 Eh
Rotational entropy 0.01454632 Eh
Translational entropy 0.0200448 Eh
Final entropy 0.04296944 Eh
Final Gibbs free energy -621.76952747 Eh

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