GENERAL INFO

Title: /Principal_dataset/3n 3n-f-anion_methanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328599
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H8N6O2S2
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 -4

Bond distances

Atom1 Atom2 Distance
S1 C16 1.752393
S2 C14 1.752192
N3 H21 1.007570
N3 C17 1.371226
N3 H22 1.018923
N4 H23 1.023959
N4 C11 1.365419
N4 H24 1.007507
O5 C20 1.284511
O6 C10 1.285954
C7 C9 1.516406
C7 H25 1.093187
C7 C19 1.519361
C7 C8 1.531326
C8 H27 1.094601
C8 H26 1.088695
C8 H28 1.094855
C9 C11 1.394590
C9 C10 1.420232
C10 N12 1.359010
C11 N13 1.346178
N12 C14 1.336747
N13 C14 1.341277
N15 C16 1.342017
N15 C17 1.343859
C16 N18 1.335628
C17 C19 1.395955
N18 C20 1.360281
C19 C20 1.419090

Solvation input

CPCM Dielectric -0.89651246Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1660.93943280 Eh
Nuclear Repulsion 1756.43573541 Eh
Electronic Energy -3417.37516821 Eh
One Electron Energy -5854.03877482 Eh
Two Electron Energy 2436.66360662 Eh
Potential Energy -3316.85180057 Eh
Kinetic Energy 1655.91236777 Eh
Virial Ratio 2.00303583

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.15567 -2.13891 1.01676
y -0.57050 0.14301 -0.42749
z 10.52163 -7.46662 3.05501
μ [Debye] 8.25582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1660.9394328 Eh
Final Single Point Energy -1660.98731492
CPCM Dielectric -0.89651246 Eh
Nuclear Repulsion 1756.43573541 Eh

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