GENERAL INFO

Title: Carbosulfan_CONF1646_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386318
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 1.726851
S1 N5 1.651896
O2 C10 1.343322
O2 C7 1.466299
O3 C23 1.347262
O3 C14 1.379547
O4 C23 1.211571
N5 C18 1.461824
N5 C17 1.459208
N6 C23 1.354868
N6 C26 1.458098
C7 C8 1.545666
C7 C11 1.512365
C7 C12 1.518230
C8 H28 1.090605
C8 H27 1.093479
C8 C9 1.498018
C9 C13 1.381872
C9 C10 1.385468
C10 C14 1.382347
C11 H31 1.090884
C11 H29 1.090136
C11 H30 1.090514
C12 H33 1.090288
C12 H34 1.090810
C12 H32 1.091927
C13 H35 1.082477
C13 C15 1.393795
C14 C16 1.386033
C15 C16 1.389678
C15 H36 1.081390
C16 H37 1.083290
C17 H38 1.094949
C17 C19 1.523307
C17 H39 1.091144
C18 H40 1.092551
C18 C20 1.519470
C18 H41 1.097020
C19 C21 1.523317
C19 H43 1.092701
C19 H42 1.093957
C20 H44 1.094022
C20 C22 1.526328
C20 H45 1.091969
C21 H47 1.094450
C21 C24 1.520279
C21 H46 1.094015
C22 H48 1.092486
C22 C25 1.522669
C22 H49 1.094284
C24 H52 1.091913
C24 H50 1.091546
C24 H51 1.090658
C25 H53 1.091837
C25 H55 1.090722
C25 H54 1.090707
C26 H58 1.088528
C26 H56 1.085671
C26 H57 1.089815

Solvation input

CPCM Dielectric -0.03482386Eh

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 -1514.91270608 Eh
Nuclear Repulsion 2694.30016093 Eh
Electronic Energy -4209.21286701 Eh
One Electron Energy -7427.99387114 Eh
Two Electron Energy 3218.78100413 Eh
Potential Energy -3024.01298475 Eh
Kinetic Energy 1509.10027868 Eh
Virial Ratio 2.00385158
Dispersion correction -0.030937059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.97747 21.81639 -0.16109
y 12.46828 -12.12561 0.34267
z -4.88708 5.12849 0.24140
μ [Debye] 1.14139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91270608 Eh
Final Single Point Energy -1514.94364314
CPCM Dielectric -0.03482386 Eh
Nuclear Repulsion 2694.30016093 Eh
Dispersion correction -0.030937059 Eh

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