GENERAL INFO

Title: Carbosulfan_CONF1323_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386341
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 1.727819
S1 N5 1.653990
O2 C10 1.343415
O2 C7 1.465563
O3 C14 1.376809
O3 C23 1.345273
O4 C23 1.211865
N5 C17 1.461553
N5 C18 1.461151
N6 C23 1.354891
N6 C26 1.458906
C7 C11 1.512195
C7 C8 1.545436
C7 C12 1.518284
C8 H27 1.093680
C8 H28 1.090594
C8 C9 1.498150
C9 C10 1.385372
C9 C13 1.382106
C10 C14 1.382777
C11 H30 1.090933
C11 H29 1.090569
C11 H31 1.090111
C12 H34 1.090792
C12 H32 1.091698
C12 H33 1.090276
C13 H35 1.082395
C13 C15 1.393653
C14 C16 1.386153
C15 H36 1.081403
C15 C16 1.389648
C16 H37 1.083129
C17 H39 1.093327
C17 C19 1.518601
C17 H38 1.096654
C18 H41 1.094870
C18 C20 1.524335
C18 H40 1.090550
C19 H42 1.091968
C19 H43 1.093703
C19 C21 1.523823
C20 H44 1.092656
C20 C22 1.526940
C20 H45 1.093092
C21 H46 1.094215
C21 C24 1.520385
C21 H47 1.093761
C22 H48 1.092400
C22 H49 1.094401
C22 C25 1.522996
C24 H51 1.090539
C24 H52 1.091538
C24 H50 1.091737
C25 H54 1.092008
C25 H55 1.090747
C25 H53 1.090740
C26 H58 1.089384
C26 H56 1.090243
C26 H57 1.085647

Solvation input

CPCM Dielectric -0.03392979Eh

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 -1514.91181382 Eh
Nuclear Repulsion 2719.48930586 Eh
Electronic Energy -4234.40111968 Eh
One Electron Energy -7478.48846379 Eh
Two Electron Energy 3244.08734411 Eh
Potential Energy -3024.01633092 Eh
Kinetic Energy 1509.10451709 Eh
Virial Ratio 2.00384817
Dispersion correction -0.031615344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.86203 8.70767 -0.15436
y 14.26468 -14.24066 0.02401
z -7.33266 6.85853 -0.47413
μ [Debye] 1.26886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91181382 Eh
Final Single Point Energy -1514.94342917
CPCM Dielectric -0.03392979 Eh
Nuclear Repulsion 2719.48930586 Eh
Dispersion correction -0.031615344 Eh

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