GENERAL INFO

Title: of_TS-1-noCu_20250715195006
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99986
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H10BIN2
Calculation type: Geometry optimization TS
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 C3 1.387806
C1 H10 1.081109
C1 C2 1.383241
C2 C6 1.397361
C2 H4 1.080767
C3 H5 1.081209
C3 C7 1.387162
C6 C9 1.393039
C6 C11 1.463724
C7 C9 1.385698
C7 H8 1.079949
C9 I13 2.113876
C11 N12 1.216354
C11 H18 1.297518
B14 H15 1.194980
B14 N16 1.504861
B14 H20 1.197611
B14 H18 1.460742
N16 H19 1.187661
N16 H17 1.012784
N16 H21 1.012816

Solvation input

CPCM Dielectric -0.03116474939106Eh

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
B 1.9200

Total SCF energy

Value Units
Total Energy -704.86833172237311 Eh
Nuclear Repulsion 704.72884418048989 Eh
Electronic Energy -1409.56841890374062 Eh
One Electron Energy -2467.68795991730985 Eh
Two Electron Energy 1058.11954101356923 Eh
Potential Energy -1222.29239801866197 Eh
Kinetic Energy 517.42406629628897 Eh
Virial Ratio 2.36226429661033

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -71.869948302 71.564666312 -0.305281990
y -11.483802566 10.917766170 -0.566036396
z -104.307671237 104.010343264 -0.297327973
μ [Debye] 1.800910465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -704.86833172 Eh
Dispersion correction -0.05903579 Eh
Final Single Point Energy -704.98862473 Eh
CPCM Dielectric -0.03116475 Eh
Nuclear Repulsion 704.72884418 Eh
Zero point vibrational energy 0.15352162 Eh
Total enthalpy -704.82115283 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01431211 Eh
Rotational entropy 0.01523037 Eh
Translational entropy 0.02022386 Eh
Final entropy 0.04976634 Eh
Final Gibbs free energy -704.87252807 Eh

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