GENERAL INFO

Title: Carbosulfan_CONF986_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386371
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 1.651497
S1 N6 1.727135
O2 C7 1.462714
O2 C10 1.340528
O3 C14 1.374646
O3 C23 1.345606
O4 C23 1.208588
N5 C18 1.457755
N5 C17 1.460529
N6 C26 1.457069
N6 C23 1.357751
C7 C12 1.519027
C7 C11 1.513016
C7 C8 1.546713
C8 H28 1.091210
C8 C9 1.497887
C8 H27 1.094202
C9 C13 1.381982
C9 C10 1.385653
C10 C14 1.383420
C11 H29 1.090574
C11 H31 1.091267
C11 H30 1.091088
C12 H33 1.090737
C12 H32 1.092095
C12 H34 1.091076
C13 H35 1.082773
C13 C15 1.393073
C14 C16 1.386227
C15 H36 1.081820
C15 C16 1.389641
C16 H37 1.083198
C17 C19 1.519198
C17 H38 1.096701
C17 H39 1.093940
C18 H40 1.092116
C18 C20 1.524145
C18 H41 1.095324
C19 H42 1.091911
C19 H43 1.094211
C19 C21 1.523405
C20 H45 1.094416
C20 C22 1.523059
C20 H44 1.093054
C21 H46 1.094677
C21 C24 1.520709
C21 H47 1.094357
C22 H49 1.094534
C22 H48 1.094447
C22 C25 1.521016
C24 H50 1.091983
C24 H52 1.090951
C24 H51 1.092104
C25 H54 1.091116
C25 H55 1.091877
C25 H53 1.091919
C26 H57 1.091295
C26 H56 1.089883
C26 H58 1.085979

Solvation input

CPCM Dielectric -0.02713465Eh

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 -1514.92691576 Eh
Nuclear Repulsion 2712.85390324 Eh
Electronic Energy -4227.78081900 Eh
One Electron Energy -7465.01135878 Eh
Two Electron Energy 3237.23053977 Eh
Potential Energy -3024.02677990 Eh
Kinetic Energy 1509.09986414 Eh
Virial Ratio 2.00386128
Dispersion correction -0.030722901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.65065 7.46994 -0.18071
y 14.03449 -14.07664 -0.04215
z -9.45121 9.01093 -0.44028
μ [Debye] 1.21442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92691576 Eh
Final Single Point Energy -1514.95763866
CPCM Dielectric -0.02713465 Eh
Nuclear Repulsion 2712.85390324 Eh
Dispersion correction -0.030722901 Eh

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