GENERAL INFO

Title: C17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200534
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H20ClNORuS2
Calculation type: Single point
Method: RKS

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 C4 1.508475
C1 N30 1.466580
C1 H2 1.104997
C1 H3 1.100767
C4 S33 1.839188
C4 H5 1.100808
C4 H6 1.098547
C7 C10 1.508470
C7 N30 1.466578
C7 H9 1.104995
C7 H8 1.100767
C10 S34 1.839190
C10 H12 1.100809
C10 H11 1.098546
C13 S33 1.831072
C13 C16 1.506491
C13 H14 1.099700
C13 H15 1.098291
C16 H17 1.099722
C16 H18 1.099543
C16 H19 1.098947
C20 S34 1.831086
C20 C23 1.506488
C20 H22 1.099702
C20 H21 1.098280
C23 H26 1.099728
C23 H25 1.099544
C23 H24 1.098940
H27 Ru32 1.613952
Cl28 Ru32 2.584400
H29 N30 1.022788
N30 Ru32 2.241381
C31 Ru32 1.813358
C31 O35 1.170790
Ru32 S33 2.399554
Ru32 S34 2.399529

Solvation input

CPCM Dielectric -0.03196835Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
Cl 2.3800
N 1.8900
Ru 2.0700
S 2.4900
O 2.2940

Total SCF energy

Value Units
Total Energy -1836.50796341 Eh
Nuclear Repulsion 1737.51705587 Eh
Electronic Energy -3574.02501928 Eh
One Electron Energy -6019.03656241 Eh
Two Electron Energy 2445.01154313 Eh
Potential Energy -3608.11946591 Eh
Kinetic Energy 1771.61150250 Eh
Virial Ratio 2.03663132

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00038 0.00268 0.00306
y 38.35878 -34.36883 3.98995
z 37.51984 -38.20111 -0.68127
μ [Debye] 10.28842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1836.50796341 Eh
CPCM Dielectric -0.03196835 Eh
Nuclear Repulsion 1737.51705587 Eh

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