GENERAL INFO

Title: 1_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292104
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H12F3N2O3S
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.462546
C1 H17 1.088760
C1 H16 1.086427
C1 H18 1.083689
N2 C3 1.460454
N2 C4 1.305813
C3 H21 1.088412
C3 H20 1.088016
C3 H19 1.085164
C4 O8 1.353729
C4 N5 1.317157
N5 C6 1.463355
N5 C7 1.459105
C6 H22 1.089131
C6 H24 1.087574
C6 H23 1.084619
C7 H26 1.088990
C7 H25 1.088832
C7 H27 1.085615
O8 S9 1.668194
S9 C11 1.859769
S9 O15 1.434200
S9 O10 1.431382
C11 F14 1.314949
C11 F12 1.312566
C11 F13 1.312305

Solvation input

CPCM Dielectric -0.07502569Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
O 1.8240
S 2.1600
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -1266.33639039 Eh
Nuclear Repulsion 1404.25033537 Eh
Electronic Energy -2670.58672576 Eh
One Electron Energy -4515.30471294 Eh
Two Electron Energy 1844.71798718 Eh
Potential Energy -2526.15271172 Eh
Kinetic Energy 1259.81632133 Eh
Virial Ratio 2.00517541
Dispersion correction -0.017348218 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -29.80369 26.90284 -2.90086
y 20.52821 -17.21757 3.31064
z -4.62209 4.49133 -0.13076
μ [Debye] 11.19327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1266.33639039 Eh
CPCM Dielectric -0.07502569 Eh
Nuclear Repulsion 1404.25033537 Eh
Zero point vibrational energy 0.19965706 Eh
Dispersion correction -0.017348218 Eh

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