GENERAL INFO

Title: Carbosulfan_CONF196_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386295
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 N5 1.655359
S1 N6 1.725006
O2 C7 1.467250
O2 C10 1.343978
O3 C23 1.345275
O3 C14 1.377316
O4 C23 1.211698
N5 C18 1.462981
N5 C17 1.464458
N6 C26 1.459228
N6 C23 1.355415
C7 C11 1.518437
C7 C8 1.543504
C7 C12 1.511384
C8 H27 1.090470
C8 H28 1.093952
C8 C9 1.497577
C9 C13 1.381558
C9 C10 1.386454
C10 C14 1.383869
C11 H29 1.090600
C11 H31 1.091845
C11 H30 1.090323
C12 H32 1.090743
C12 H33 1.090261
C12 H34 1.090705
C13 H35 1.082451
C13 C15 1.393279
C14 C16 1.387355
C15 H36 1.081409
C15 C16 1.389021
C16 H37 1.082587
C17 H38 1.095689
C17 H39 1.091825
C17 C19 1.519948
C18 C20 1.521283
C18 H41 1.090757
C18 H40 1.097388
C19 H42 1.093536
C19 H43 1.092833
C19 C21 1.526810
C20 H44 1.094218
C20 H45 1.093659
C20 C22 1.522883
C21 C24 1.521577
C21 H46 1.094189
C21 H47 1.092578
C22 H48 1.094032
C22 H49 1.093771
C22 C25 1.520091
C24 H52 1.091944
C24 H51 1.090936
C24 H50 1.090000
C25 H53 1.090559
C25 H54 1.091485
C25 H55 1.091512
C26 H58 1.088902
C26 H57 1.090089
C26 H56 1.085551

Solvation input

CPCM Dielectric -0.03247185Eh

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 -1514.91221534 Eh
Nuclear Repulsion 2757.63529929 Eh
Electronic Energy -4272.54751463 Eh
One Electron Energy -7554.79564544 Eh
Two Electron Energy 3282.24813081 Eh
Potential Energy -3024.01317725 Eh
Kinetic Energy 1509.10096192 Eh
Virial Ratio 2.00385080
Dispersion correction -0.032701805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.08448 12.81156 -0.27292
y 1.70364 -2.48868 -0.78505
z -32.47809 30.70378 -1.77430
μ [Debye] 4.98020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91221534 Eh
Final Single Point Energy -1514.94491714
CPCM Dielectric -0.03247185 Eh
Nuclear Repulsion 2757.63529929 Eh
Dispersion correction -0.032701805 Eh

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