GENERAL INFO

Title: /Principal_dataset/3h 3h-f-cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328735
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14Cl2N6O2S2
Calculation type: Geometry optimization
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.610308
S2 C20 1.608116
Cl3 C11 1.701097
N4 H27 1.008536
N4 H41 1.007268
N4 C23 1.331361
N5 H40 1.017957
N5 H30 1.011307
N5 C17 1.354491
O6 H29 0.978084
O6 C26 1.308162
O7 C16 1.306425
O7 H28 0.964791
C8 H31 1.098460
C8 C15 1.519452
C8 C25 1.517426
C8 C12 1.520990
C9 C10 1.383859
C9 H32 1.082534
C9 C11 1.390536
C10 H33 1.085658
C10 C12 1.394326
C11 C13 1.390048
C12 C14 1.399204
C13 C14 1.382832
C13 H34 1.082550
C14 Cl35 1.725546
C15 C17 1.398297
C15 C16 1.396282
C16 N18 1.338470
C17 N19 1.342199
N18 C20 1.382605
N18 H39 1.014956
N19 H38 1.013226
N19 C20 1.389361
N21 C22 1.388223
N21 C23 1.345668
N21 H37 1.013017
C22 N24 1.379803
C23 C25 1.413521
N24 H36 1.014060
N24 C26 1.344663
C25 C26 1.388986

Total SCF energy

Value Units
Total Energy -2773.87701006 Eh
Nuclear Repulsion 3268.57568709 Eh
Electronic Energy -6042.45269715 Eh
One Electron Energy -10261.82460152 Eh
Two Electron Energy 4219.37190437 Eh
Potential Energy -5541.89066395 Eh
Kinetic Energy 2768.01365388 Eh
Virial Ratio 2.00211825

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.59904 -4.05620 0.54285
y 0.19416 -0.59965 -0.40549
z -10.65755 9.67159 -0.98596
μ [Debye] 3.04084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2773.87701006 Eh
Final Single Point Energy -2774.01943501
Nuclear Repulsion 3268.57568709 Eh

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