GENERAL INFO

Title: Carbosulfan_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386471
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 1.728530
S1 N5 1.652189
O2 C7 1.463211
O2 C10 1.338756
O3 C14 1.373948
O3 C23 1.346570
O4 C23 1.208306
N5 C17 1.461902
N5 C18 1.459623
N6 C23 1.356085
N6 C26 1.457510
C7 C11 1.515124
C7 C8 1.551027
C7 C12 1.516729
C8 H27 1.093025
C8 H28 1.091909
C8 C9 1.497853
C9 C13 1.382856
C9 C10 1.383914
C10 C14 1.384958
C11 H29 1.091325
C11 H31 1.090595
C11 H30 1.091473
C12 H33 1.091280
C12 H32 1.090776
C12 H34 1.091606
C13 C15 1.392649
C13 H35 1.082809
C14 C16 1.385591
C15 H36 1.081719
C15 C16 1.390357
C16 H37 1.082916
C17 H39 1.095027
C17 H38 1.093911
C17 C19 1.518522
C18 H41 1.092605
C18 H40 1.094223
C18 C20 1.526493
C19 H43 1.091714
C19 C21 1.524184
C19 H42 1.094384
C20 H44 1.094710
C20 C22 1.525800
C20 H45 1.092475
C21 H46 1.094487
C21 H47 1.094842
C21 C24 1.520289
C22 H48 1.093038
C22 C25 1.522774
C22 H49 1.094622
C24 H51 1.091936
C24 H52 1.091014
C24 H50 1.092072
C25 H54 1.092351
C25 H53 1.091099
C25 H55 1.091017
C26 H57 1.091520
C26 H56 1.086746
C26 H58 1.090682

Solvation input

CPCM Dielectric -0.02613987Eh

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 -1514.92522035 Eh
Nuclear Repulsion 2821.13751629 Eh
Electronic Energy -4336.06273664 Eh
One Electron Energy -7681.28580521 Eh
Two Electron Energy 3345.22306857 Eh
Potential Energy -3024.01753801 Eh
Kinetic Energy 1509.09231766 Eh
Virial Ratio 2.00386517
Dispersion correction -0.034193487 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.58981 14.25348 -0.33633
y -10.16747 8.98348 -1.18399
z -25.56187 23.76373 -1.79814
μ [Debye] 5.53869

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92522035 Eh
Final Single Point Energy -1514.95941384
CPCM Dielectric -0.02613987 Eh
Nuclear Repulsion 2821.13751629 Eh
Dispersion correction -0.034193487 Eh

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