GENERAL INFO

Title: Carbosulfan_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386433
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 1.729323
S1 N5 1.651047
O2 C10 1.340860
O2 C7 1.463968
O3 C14 1.373837
O3 C23 1.347493
O4 C23 1.208905
N5 C18 1.462800
N5 C17 1.458215
N6 C23 1.355269
N6 C26 1.457920
C7 C8 1.546671
C7 C11 1.512399
C7 C12 1.518873
C8 H27 1.094168
C8 H28 1.091011
C8 C9 1.498679
C9 C13 1.382487
C9 C10 1.384763
C10 C14 1.383216
C11 H29 1.091265
C11 H31 1.090496
C11 H30 1.091428
C12 H33 1.091117
C12 H34 1.092128
C12 H32 1.090889
C13 C15 1.393112
C13 H35 1.082788
C14 C16 1.385810
C15 C16 1.390199
C15 H36 1.081741
C16 H37 1.082921
C17 H38 1.095856
C17 H39 1.090959
C17 C19 1.525876
C18 C20 1.520884
C18 H41 1.093370
C18 H40 1.094214
C19 H42 1.093752
C19 C21 1.526710
C19 H43 1.093555
C20 H45 1.092705
C20 H44 1.093671
C20 C22 1.527751
C21 C24 1.522423
C21 H46 1.093010
C21 H47 1.094745
C22 H49 1.093165
C22 H48 1.094590
C22 C25 1.522636
C24 H52 1.092494
C24 H51 1.090950
C24 H50 1.091293
C25 H53 1.092013
C25 H55 1.090960
C25 H54 1.091365
C26 H56 1.090995
C26 H57 1.090442
C26 H58 1.086175

Solvation input

CPCM Dielectric -0.02592991Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92444208 Eh
Nuclear Repulsion 2838.40612448 Eh
Electronic Energy -4353.33056656 Eh
One Electron Energy -7716.01083044 Eh
Two Electron Energy 3362.68026388 Eh
Potential Energy -3024.00652898 Eh
Kinetic Energy 1509.08208690 Eh
Virial Ratio 2.00387146
Dispersion correction -0.035645937 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.94462 13.83817 -0.10644
y -13.33220 12.36478 -0.96742
z -22.16873 20.34658 -1.82214
μ [Debye] 5.25080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92444208 Eh
Final Single Point Energy -1514.96008802
CPCM Dielectric -0.02592991 Eh
Nuclear Repulsion 2838.40612448 Eh
Dispersion correction -0.035645937 Eh

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