GENERAL INFO

Title: Carbosulfan_CONF704_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386424
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 1.731216
S1 N5 1.650343
O2 C10 1.340489
O2 C7 1.464675
O3 C14 1.373759
O3 C23 1.347320
O4 C23 1.208807
N5 C17 1.458925
N5 C18 1.464447
N6 C23 1.354408
N6 C26 1.457004
C7 C8 1.548450
C7 C11 1.513261
C7 C12 1.517796
C8 H27 1.093803
C8 H28 1.091264
C8 C9 1.498194
C9 C13 1.382578
C9 C10 1.385054
C10 C14 1.385079
C11 H29 1.091369
C11 H31 1.090698
C11 H30 1.091474
C12 H33 1.091159
C12 H34 1.091934
C12 H32 1.090731
C13 C15 1.392731
C13 H35 1.082809
C14 C16 1.385815
C15 C16 1.389899
C15 H36 1.081767
C16 H37 1.082923
C17 H38 1.094399
C17 H39 1.091223
C17 C19 1.526198
C18 H41 1.090787
C18 C20 1.522878
C18 H40 1.093278
C19 H43 1.093516
C19 C21 1.526179
C19 H42 1.093540
C20 H44 1.094308
C20 H45 1.093796
C20 C22 1.527336
C21 C24 1.522422
C21 H46 1.093318
C21 H47 1.094918
C22 H48 1.092990
C22 H49 1.094326
C22 C25 1.523151
C24 H51 1.092599
C24 H52 1.091247
C24 H50 1.091284
C25 H55 1.091312
C25 H54 1.092584
C25 H53 1.091242
C26 H57 1.090397
C26 H58 1.090316
C26 H56 1.085870

Solvation input

CPCM Dielectric -0.02605270Eh

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 -1514.92315661 Eh
Nuclear Repulsion 2830.98106913 Eh
Electronic Energy -4345.90422574 Eh
One Electron Energy -7700.91270933 Eh
Two Electron Energy 3355.00848359 Eh
Potential Energy -3023.99819851 Eh
Kinetic Energy 1509.07504189 Eh
Virial Ratio 2.00387530
Dispersion correction -0.034964166 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.86865 13.89595 0.02729
y -13.50447 12.62962 -0.87485
z -28.65221 26.65739 -1.99482
μ [Debye] 5.53704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92315661 Eh
Final Single Point Energy -1514.95812078
CPCM Dielectric -0.0260527 Eh
Nuclear Repulsion 2830.98106913 Eh
Dispersion correction -0.034964166 Eh

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