GENERAL INFO

Title: Carbosulfan_CONF177_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386563
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 1.645609
S1 N6 1.729422
O2 C10 1.338671
O2 C7 1.462108
O3 C14 1.375236
O3 C23 1.347145
O4 C23 1.208362
N5 C17 1.457047
N5 C18 1.462749
N6 C23 1.356782
N6 C26 1.456681
C7 C8 1.551480
C7 C11 1.515734
C7 C12 1.516255
C8 H27 1.092712
C8 H28 1.092067
C8 C9 1.497681
C9 C10 1.383632
C9 C13 1.382856
C10 C14 1.384632
C11 H29 1.091444
C11 H31 1.090501
C11 H30 1.091711
C12 H32 1.090729
C12 H34 1.091439
C12 H33 1.091785
C13 H35 1.082807
C13 C15 1.392694
C14 C16 1.385696
C15 C16 1.390281
C15 H36 1.081796
C16 H37 1.082917
C17 H38 1.093720
C17 H39 1.092517
C17 C19 1.524753
C18 H40 1.092575
C18 H41 1.092941
C18 C20 1.520698
C19 H42 1.092882
C19 C21 1.522686
C19 H43 1.095509
C20 H44 1.093329
C20 H45 1.094619
C20 C22 1.522415
C21 H47 1.094675
C21 C24 1.521760
C21 H46 1.092227
C22 H49 1.093226
C22 H48 1.094821
C22 C25 1.521300
C24 H50 1.092146
C24 H51 1.091519
C24 H52 1.092040
C25 H54 1.091111
C25 H53 1.092088
C25 H55 1.092077
C26 H56 1.090434
C26 H58 1.085894
C26 H57 1.090442

Solvation input

CPCM Dielectric -0.02570283Eh

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 -1514.92378067 Eh
Nuclear Repulsion 2829.16106636 Eh
Electronic Energy -4344.08484702 Eh
One Electron Energy -7697.48676643 Eh
Two Electron Energy 3353.40191941 Eh
Potential Energy -3024.02131712 Eh
Kinetic Energy 1509.09753645 Eh
Virial Ratio 2.00386075
Dispersion correction -0.035021107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.71849 14.43357 -0.28493
y -9.03356 7.98448 -1.04908
z -22.96152 21.11299 -1.84854
μ [Debye] 5.45087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92378067 Eh
Final Single Point Energy -1514.95880177
CPCM Dielectric -0.02570283 Eh
Nuclear Repulsion 2829.16106636 Eh
Dispersion correction -0.035021107 Eh

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