GENERAL INFO

Title: Carbosulfan_CONF1594_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386320
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 N6 1.725160
S1 N5 1.664415
O2 C10 1.343211
O2 C7 1.465817
O3 C14 1.378712
O3 C23 1.344163
O4 C23 1.211521
N5 C17 1.464526
N5 C18 1.462697
N6 C23 1.356768
N6 C26 1.458558
C7 C8 1.544962
C7 C12 1.512111
C7 C11 1.518277
C8 H28 1.093640
C8 H27 1.090494
C8 C9 1.497578
C9 C10 1.385860
C9 C13 1.381679
C10 C14 1.382253
C11 H29 1.091816
C11 H30 1.090798
C11 H31 1.090299
C12 H32 1.090521
C12 H34 1.090920
C12 H33 1.090082
C13 H35 1.082425
C13 C15 1.393601
C14 C16 1.386156
C15 C16 1.389423
C15 H36 1.081409
C16 H37 1.082684
C17 H39 1.092957
C17 C19 1.518470
C17 H38 1.097592
C18 C20 1.518300
C18 H41 1.098084
C18 H40 1.092608
C19 H42 1.094281
C19 H43 1.092642
C19 C21 1.521737
C20 C22 1.524830
C20 H44 1.093599
C20 H45 1.091671
C21 H46 1.094283
C21 H47 1.092339
C21 C24 1.520701
C22 H48 1.094059
C22 C25 1.520217
C22 H49 1.093704
C24 H52 1.090682
C24 H50 1.091796
C24 H51 1.091632
C25 H53 1.091575
C25 H55 1.091875
C25 H54 1.090618
C26 H56 1.090530
C26 H58 1.088833
C26 H57 1.085772

Solvation input

CPCM Dielectric -0.03431892Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1514.91225125 Eh
Nuclear Repulsion 2709.60752042 Eh
Electronic Energy -4224.51977167 Eh
One Electron Energy -7458.74245571 Eh
Two Electron Energy 3234.22268403 Eh
Potential Energy -3024.02203094 Eh
Kinetic Energy 1509.10977969 Eh
Virial Ratio 2.00384496
Dispersion correction -0.030912252 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.16675 16.28472 0.11797
y 11.65235 -11.31692 0.33544
z -0.20338 0.00432 -0.19906
μ [Debye] 1.03579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91225125 Eh
Final Single Point Energy -1514.9431635
CPCM Dielectric -0.03431892 Eh
Nuclear Repulsion 2709.60752042 Eh
Dispersion correction -0.030912252 Eh

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