GENERAL INFO

Title: Carbosulfan_CONF469_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386472
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 1.726956
S1 N5 1.650318
O2 C10 1.341494
O2 C7 1.460182
O3 C14 1.374717
O3 C23 1.346751
O4 C23 1.208499
N5 C17 1.461424
N5 C18 1.459978
N6 C26 1.456473
N6 C23 1.357037
C7 C8 1.546085
C7 C12 1.512444
C7 C11 1.519689
C8 H27 1.090869
C8 C9 1.499213
C8 H28 1.094274
C9 C10 1.385400
C9 C13 1.382057
C10 C14 1.382564
C11 H30 1.091128
C11 H29 1.092086
C11 H31 1.090630
C12 H33 1.091335
C12 H34 1.090926
C12 H32 1.090450
C13 H35 1.082798
C13 C15 1.393468
C14 C16 1.386042
C15 H36 1.081739
C15 C16 1.389959
C16 H37 1.082876
C17 H39 1.096362
C17 C19 1.523908
C17 H38 1.088294
C18 H40 1.092682
C18 C20 1.519273
C18 H41 1.098064
C19 C21 1.525119
C19 H43 1.094899
C19 H42 1.093972
C20 H45 1.094474
C20 H44 1.093686
C20 C22 1.522574
C21 H47 1.093066
C21 C24 1.522524
C21 H46 1.093330
C22 H49 1.092778
C22 C25 1.520886
C22 H48 1.094996
C24 H52 1.092373
C24 H50 1.091236
C24 H51 1.091431
C25 H54 1.091077
C25 H55 1.092000
C25 H53 1.092007
C26 H56 1.090075
C26 H58 1.090724
C26 H57 1.086110

Solvation input

CPCM Dielectric -0.02568185Eh

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 -1514.92481400 Eh
Nuclear Repulsion 2770.13787188 Eh
Electronic Energy -4285.06268587 Eh
One Electron Energy -7579.49663815 Eh
Two Electron Energy 3294.43395228 Eh
Potential Energy -3024.03667265 Eh
Kinetic Energy 1509.11185866 Eh
Virial Ratio 2.00385190
Dispersion correction -0.032572238 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.68282 20.45624 -0.22658
y 3.39574 -4.45115 -1.05541
z -25.42148 23.74107 -1.68041
μ [Debye] 5.07661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.924814 Eh
Final Single Point Energy -1514.95738624
CPCM Dielectric -0.02568185 Eh
Nuclear Repulsion 2770.13787188 Eh
Dispersion correction -0.032572238 Eh

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