GENERAL INFO

Title: Carbosulfan_CONF536_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386451
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 1.641114
S1 N6 1.732782
O2 C7 1.465376
O2 C10 1.338873
O3 C14 1.376390
O3 C23 1.345878
O4 C23 1.209083
N5 C17 1.456637
N5 C18 1.460549
N6 C23 1.355379
N6 C26 1.456251
C7 C8 1.551256
C7 C11 1.516429
C7 C12 1.514930
C8 H28 1.092687
C8 C9 1.496737
C8 H27 1.092168
C9 C13 1.381467
C9 C10 1.385775
C10 C14 1.383455
C11 H31 1.091519
C11 H30 1.090913
C11 H29 1.091455
C12 H34 1.090757
C12 H33 1.091313
C12 H32 1.091645
C13 H35 1.082852
C13 C15 1.393463
C14 C16 1.386496
C15 C16 1.388809
C15 H36 1.081732
C16 H37 1.083019
C17 H39 1.093012
C17 H38 1.092906
C17 C19 1.524972
C18 H41 1.086822
C18 C20 1.523540
C18 H40 1.094543
C19 C21 1.522731
C19 H43 1.095216
C19 H42 1.092645
C20 H45 1.094707
C20 H44 1.094004
C20 C22 1.526698
C21 H46 1.093208
C21 H47 1.094742
C21 C24 1.521550
C22 C25 1.522863
C22 H49 1.093003
C22 H48 1.094916
C24 H51 1.092251
C24 H52 1.091320
C24 H50 1.091972
C25 H54 1.092388
C25 H55 1.091244
C25 H53 1.090960
C26 H57 1.090608
C26 H56 1.086059
C26 H58 1.090381

Solvation input

CPCM Dielectric -0.02687746Eh

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 -1514.92250612 Eh
Nuclear Repulsion 2834.44297510 Eh
Electronic Energy -4349.36548122 Eh
One Electron Energy -7707.95310646 Eh
Two Electron Energy 3358.58762524 Eh
Potential Energy -3024.01225655 Eh
Kinetic Energy 1509.08975043 Eh
Virial Ratio 2.00386508
Dispersion correction -0.035649862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.40794 11.38088 -0.02706
y -11.74420 11.00562 -0.73858
z -26.70653 24.67161 -2.03492
μ [Debye] 5.50294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92250612 Eh
Final Single Point Energy -1514.95815598
CPCM Dielectric -0.02687746 Eh
Nuclear Repulsion 2834.4429751 Eh
Dispersion correction -0.035649862 Eh

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