GENERAL INFO

Title: HBC6F52_opt_sps
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485707
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: C12HBF10
Calculation type: Single point
Method: DFT ( r2scan0 )

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 1.386129
C1 F17 1.333578
C1 C6 1.390959
C2 F16 1.336944
C2 C3 1.402646
C3 B7 1.547885
C3 C4 1.401726
C4 F15 1.338257
C4 C5 1.385484
C5 F19 1.333699
C5 C6 1.391812
C6 F18 1.327881
B7 C9 1.547929
B7 H8 1.189347
C9 C10 1.401723
C9 C11 1.402600
C10 C12 1.385501
C10 F21 1.338275
C11 F20 1.336988
C11 C13 1.386060
C12 C14 1.391766
C12 F22 1.333707
C13 C14 1.390961
C13 F24 1.333557
C14 F23 1.327920

Solvation input

CPCM Dielectric -0.00599845687378Eh

Parameters:
Epsilon 2.3741
Refrac 1.4961
Epsilon function type CPCM

Radii (Å):
C 1.8500
B 1.9200
H 1.2000
F 1.7300

Total SCF energy

Value Units
Total Energy -1480.90412125205944 Eh
Nuclear Repulsion 1961.23351611404973 Eh
Electronic Energy -3442.13317889721611 Eh
One Electron Energy -5947.66766892018495 Eh
Two Electron Energy 2505.53449002296884 Eh
Potential Energy -2956.12131542753559 Eh
Kinetic Energy 1475.21719417547592 Eh
Virial Ratio 2.00385497613439

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.548411367 -1.463568744 0.084842623
y 0.037822419 -0.035916833 0.001905586
z -2.281519394 2.156770219 -0.124749175
μ [Debye] 0.383502137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1480.90412125 Eh
Dispersion correction -0.0112203 Eh
Final Single Point Energy -1480.91534155 Eh
CPCM Dielectric -0.00599846 Eh
Nuclear Repulsion 1961.23351611 Eh

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