GENERAL INFO

Title: Carbosulfan_CONF96_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386173
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 1.665857
S1 N6 1.726237
O2 C10 1.341582
O2 C7 1.465762
O3 C23 1.343690
O3 C14 1.376156
O4 C23 1.211265
N5 C18 1.463830
N5 C17 1.464723
N6 C23 1.357332
N6 C26 1.458732
C7 C8 1.546266
C7 C11 1.512591
C7 C12 1.517339
C8 H28 1.090824
C8 H27 1.093385
C8 C9 1.497673
C9 C10 1.385669
C9 C13 1.382131
C10 C14 1.384746
C11 H30 1.091026
C11 H31 1.090914
C11 H29 1.090150
C12 H34 1.091633
C12 H33 1.090756
C12 H32 1.090336
C13 H35 1.082445
C13 C15 1.392941
C14 C16 1.387014
C15 H36 1.081436
C15 C16 1.389228
C16 H37 1.082668
C17 H38 1.097560
C17 H39 1.092889
C17 C19 1.517831
C18 C20 1.518710
C18 H41 1.096518
C18 H40 1.092614
C19 H43 1.093038
C19 H42 1.094328
C19 C21 1.522345
C20 H45 1.091335
C20 H44 1.093769
C20 C22 1.524568
C21 H46 1.094488
C21 C24 1.520791
C21 H47 1.092455
C22 H49 1.093966
C22 C25 1.520022
C22 H48 1.093656
C24 H50 1.091732
C24 H52 1.091794
C24 H51 1.090738
C25 H53 1.092103
C25 H55 1.090731
C25 H54 1.091622
C26 H56 1.089290
C26 H58 1.086394
C26 H57 1.090883

Solvation input

CPCM Dielectric -0.03219190Eh

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 -1514.91227765 Eh
Nuclear Repulsion 2794.12711288 Eh
Electronic Energy -4309.03939054 Eh
One Electron Energy -7627.69057808 Eh
Two Electron Energy 3318.65118755 Eh
Potential Energy -3024.01399861 Eh
Kinetic Energy 1509.10172096 Eh
Virial Ratio 2.00385034
Dispersion correction -0.033794339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.46194 15.56187 0.09993
y -5.19378 4.10981 -1.08397
z -21.78373 20.10432 -1.67941
μ [Debye] 5.08703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91227765 Eh
Final Single Point Energy -1514.94607199
CPCM Dielectric -0.0321919 Eh
Nuclear Repulsion 2794.12711288 Eh
Dispersion correction -0.033794339 Eh

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