GENERAL INFO

Title: of_2_20250715235410
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100042
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H6IN
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-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 C6 1.383714
C1 H7 1.080273
C1 C2 1.383588
C2 I13 2.119737
C2 C3 1.391086
C3 C11 1.478624
C3 C4 1.392100
C4 H8 1.082063
C4 C5 1.380665
C5 H9 1.081374
C5 C6 1.384194
C6 H10 1.081697
C11 H14 1.087534
C11 N12 1.264809
N12 H15 1.018634

Solvation input

CPCM Dielectric -0.01876480123061Eh

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 -64.81479633285652 Eh
Nuclear Repulsion 195.49311528284963 Eh
Electronic Energy -260.28949167487241 Eh
One Electron Energy -485.80995865804726 Eh
Two Electron Energy 225.52046698317486 Eh
Potential Energy -108.92603114254291 Eh
Kinetic Energy 44.11123480968640 Eh
Virial Ratio 2.46934894505886

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 96.146390005 -96.483948279 -0.337558274
y 67.870211312 -66.150818693 1.719392619
z -10.314416665 10.304501325 -0.009915340
μ [Debye] 4.453847282

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -64.81479633 Eh
Dispersion correction -0.02224999 Eh
Final Single Point Energy -64.83762491 Eh
CPCM Dielectric -0.0187648 Eh
Nuclear Repulsion 195.49311528 Eh
Zero point vibrational energy 0.11470705 Eh
Total enthalpy -64.7140374 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00865036 Eh
Rotational entropy 0.01462181 Eh
Translational entropy 0.02005721 Eh
Final entropy 0.04332938 Eh
Final Gibbs free energy -64.75736678 Eh

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