GENERAL INFO

Title: /Principal_dataset/3n 3n-f-anion_dmso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328596
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 1.760282
S2 C14 1.759273
N3 H21 1.009102
N3 C17 1.378014
N3 H22 1.030128
N4 H23 1.033877
N4 H24 1.009161
N4 C11 1.372808
O5 C20 1.267544
O6 C10 1.268506
C7 H25 1.092916
C7 C9 1.518229
C7 C19 1.518923
C7 C8 1.532019
C8 H26 1.087621
C8 H27 1.095224
C8 H28 1.095181
C9 C10 1.432183
C9 C11 1.390549
C10 N12 1.368321
C11 N13 1.349702
N12 C14 1.333783
N13 C14 1.340344
N15 C16 1.341987
N15 C17 1.347784
C16 N18 1.332199
C17 C19 1.392197
N18 C20 1.368544
C19 C20 1.429666

Solvation input

CPCM Dielectric -0.87536000Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1660.92919571 Eh
Nuclear Repulsion 1752.64734257 Eh
Electronic Energy -3413.57653828 Eh
One Electron Energy -5846.11763425 Eh
Two Electron Energy 2432.54109597 Eh
Potential Energy -3316.79811561 Eh
Kinetic Energy 1655.86891990 Eh
Virial Ratio 2.00305596

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.34090 -2.15974 1.18116
y -0.72694 0.14648 -0.58046
z 10.76796 -7.13381 3.63416
μ [Debye] 9.82436

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1660.92919571 Eh
Final Single Point Energy -1660.97653943
CPCM Dielectric -0.87536 Eh
Nuclear Repulsion 1752.64734257 Eh

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