GENERAL INFO

Title: Carbosulfan_CONF127_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386346
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 1.645116
S1 N6 1.730520
O2 C10 1.343120
O2 C7 1.464947
O3 C23 1.347113
O3 C14 1.377985
O4 C23 1.211735
N5 C17 1.461465
N5 C18 1.460697
N6 C23 1.355018
N6 C26 1.457619
C7 C8 1.544945
C7 C11 1.511532
C7 C12 1.518306
C8 H27 1.093809
C8 C9 1.498801
C8 H28 1.090447
C9 C10 1.385574
C9 C13 1.381933
C10 C14 1.382752
C11 H31 1.090096
C11 H29 1.090559
C11 H30 1.090977
C12 H32 1.090346
C12 H34 1.091826
C12 H33 1.090710
C13 H35 1.082408
C13 C15 1.393554
C14 C16 1.386253
C15 C16 1.389815
C15 H36 1.081327
C16 H37 1.082605
C17 H38 1.090910
C17 H39 1.095662
C17 C19 1.522587
C18 H40 1.092358
C18 H41 1.095836
C18 C20 1.519006
C19 H42 1.095059
C19 H43 1.094265
C19 C21 1.522269
C20 C22 1.522828
C20 H44 1.092562
C20 H45 1.094187
C21 H47 1.094358
C21 H46 1.093106
C21 C24 1.520613
C22 H48 1.094662
C22 C25 1.521160
C22 H49 1.092762
C24 H50 1.090673
C24 H52 1.091643
C24 H51 1.091689
C25 H53 1.090673
C25 H54 1.091540
C25 H55 1.091765
C26 H57 1.088566
C26 H58 1.090557
C26 H56 1.085985

Solvation input

CPCM Dielectric -0.03184493Eh

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 -1514.91127146 Eh
Nuclear Repulsion 2755.74625154 Eh
Electronic Energy -4270.65752299 Eh
One Electron Energy -7551.08044544 Eh
Two Electron Energy 3280.42292245 Eh
Potential Energy -3024.02335703 Eh
Kinetic Energy 1509.11208557 Eh
Virial Ratio 2.00384278
Dispersion correction -0.032158230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.56968 21.31085 -0.25884
y -2.57619 1.30721 -1.26898
z -27.19523 25.63923 -1.55600
μ [Debye] 5.14577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91127146 Eh
Final Single Point Energy -1514.94342969
CPCM Dielectric -0.03184493 Eh
Nuclear Repulsion 2755.74625154 Eh
Dispersion correction -0.032158230 Eh

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