GENERAL INFO

Title: Carbosulfan_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386447
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 1.727820
S1 N5 1.652805
O2 C10 1.338772
O2 C7 1.463794
O3 C14 1.374291
O3 C23 1.346245
O4 C23 1.208162
N5 C17 1.458828
N5 C18 1.461856
N6 C23 1.357031
N6 C26 1.457321
C7 C8 1.550589
C7 C11 1.514880
C7 C12 1.516992
C8 H27 1.093043
C8 H28 1.091671
C8 C9 1.497851
C9 C13 1.382956
C9 C10 1.384231
C10 C14 1.384912
C11 H30 1.091400
C11 H29 1.090550
C11 H31 1.091516
C12 H32 1.091532
C12 H33 1.090650
C12 H34 1.091140
C13 C15 1.392635
C13 H35 1.082919
C14 C16 1.385755
C15 C16 1.390408
C15 H36 1.081809
C16 H37 1.082915
C17 H39 1.092612
C17 H38 1.094308
C17 C19 1.526254
C18 H41 1.095086
C18 H40 1.093888
C18 C20 1.519102
C19 H43 1.092623
C19 C21 1.526371
C19 H42 1.094951
C20 H45 1.091679
C20 H44 1.094342
C20 C22 1.523505
C21 C24 1.522950
C21 H46 1.094662
C21 H47 1.093011
C22 H49 1.094509
C22 H48 1.094934
C22 C25 1.520500
C24 H51 1.092457
C24 H52 1.091025
C24 H50 1.091187
C25 H55 1.092045
C25 H53 1.091960
C25 H54 1.091006
C26 H58 1.087160
C26 H56 1.092447
C26 H57 1.090618

Solvation input

CPCM Dielectric -0.02614030Eh

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 -1514.92555198 Eh
Nuclear Repulsion 2811.21145728 Eh
Electronic Energy -4326.13700926 Eh
One Electron Energy -7661.45585685 Eh
Two Electron Energy 3335.31884759 Eh
Potential Energy -3024.01014556 Eh
Kinetic Energy 1509.08459357 Eh
Virial Ratio 2.00387053
Dispersion correction -0.033797538 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.51328 14.29536 -0.21792
y -12.81424 11.59484 -1.21940
z -24.57614 22.80093 -1.77521
μ [Debye] 5.50217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92555198 Eh
Final Single Point Energy -1514.95934952
CPCM Dielectric -0.0261403 Eh
Nuclear Repulsion 2811.21145728 Eh
Dispersion correction -0.033797538 Eh

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