GENERAL INFO

Title: irc_TS-1-noCu_20250715194952
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99985
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H10BIN2
Calculation type: Single point
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 -0.02672033215522Eh

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 -704.86830342349992 Eh
Nuclear Repulsion 704.53748816581844 Eh
Electronic Energy -1409.38131988382725 Eh
One Electron Energy -2467.24284747975526 Eh
Two Electron Energy 1057.86152759592801 Eh
Potential Energy -1222.27915426220852 Eh
Kinetic Energy 517.41085083870871 Eh
Virial Ratio 2.36229903621257

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -71.869935153 71.564624122 -0.305311030
y -11.483795073 10.917777127 -0.566017947
z -104.307657370 104.010303395 -0.297353975
μ [Debye] 1.800932544

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -704.86830342 Eh
Dispersion correction -0.0590358 Eh
Final Single Point Energy -704.98862472 Eh
CPCM Dielectric -0.02672033 Eh
Nuclear Repulsion 704.53748817 Eh
Zero point vibrational energy 0.15325853 Eh
Total enthalpy -704.82411028 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01262687 Eh
Rotational entropy 0.01523037 Eh
Translational entropy 0.02022386 Eh
Final entropy 0.0480811 Eh
Final Gibbs free energy -704.87219138 Eh

Report data Creative Commons License
This HTML file Creative Commons License