GENERAL INFO

Title: Carbosulfan_CONF877_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386388
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 1.664309
S1 N6 1.721381
O2 C10 1.339726
O2 C7 1.462220
O3 C23 1.345391
O3 C14 1.377092
O4 C23 1.208303
N5 C18 1.462503
N5 C17 1.462919
N6 C23 1.358786
N6 C26 1.457844
C7 C8 1.548336
C7 C11 1.518539
C7 C12 1.513841
C8 H27 1.091186
C8 C9 1.498191
C8 H28 1.093734
C9 C13 1.382012
C9 C10 1.385469
C10 C14 1.383933
C11 H30 1.092029
C11 H29 1.090771
C11 H31 1.091153
C12 H32 1.090606
C12 H33 1.091388
C12 H34 1.091362
C13 H35 1.082802
C13 C15 1.392965
C14 C16 1.385956
C15 H36 1.081685
C15 C16 1.389674
C16 H37 1.082845
C17 H38 1.097270
C17 H39 1.091719
C17 C19 1.520643
C18 C20 1.520009
C18 H41 1.098143
C18 H40 1.092202
C19 C21 1.526037
C19 H43 1.094602
C19 H42 1.091861
C20 C22 1.524930
C20 H44 1.092183
C20 H45 1.094582
C21 H47 1.094008
C21 H46 1.092974
C21 C24 1.522260
C22 H49 1.093283
C22 H48 1.092946
C22 C25 1.521174
C24 H50 1.091203
C24 H51 1.091263
C24 H52 1.092448
C25 H54 1.092376
C25 H55 1.091113
C25 H53 1.091284
C26 H57 1.090255
C26 H56 1.085223
C26 H58 1.089507

Solvation input

CPCM Dielectric -0.02583548Eh

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 -1514.92493531 Eh
Nuclear Repulsion 2795.11866688 Eh
Electronic Energy -4310.04360219 Eh
One Electron Energy -7629.44022678 Eh
Two Electron Energy 3319.39662458 Eh
Potential Energy -3024.02322792 Eh
Kinetic Energy 1509.09829261 Eh
Virial Ratio 2.00386101
Dispersion correction -0.033841290 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.90036 18.55635 -0.34401
y -3.53561 2.47765 -1.05796
z -26.07346 24.71905 -1.35441
μ [Debye] 4.45508

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92493531 Eh
Final Single Point Energy -1514.9587766
CPCM Dielectric -0.02583548 Eh
Nuclear Repulsion 2795.11866688 Eh
Dispersion correction -0.033841290 Eh

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