GENERAL INFO

Title: Carbosulfan_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386462
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 1.647395
S1 N6 1.726146
O2 C10 1.341040
O2 C7 1.461631
O3 C23 1.346029
O3 C14 1.376791
O4 C23 1.208318
N5 C18 1.460539
N5 C17 1.457110
N6 C23 1.358179
N6 C26 1.456653
C7 C12 1.512905
C7 C11 1.519025
C7 C8 1.544466
C8 C9 1.497978
C8 H28 1.094242
C8 H27 1.090947
C9 C10 1.387217
C9 C13 1.381216
C10 C14 1.384065
C11 H30 1.090993
C11 H29 1.091997
C11 H31 1.090687
C12 H33 1.091165
C12 H32 1.090552
C12 H34 1.091047
C13 H35 1.082786
C13 C15 1.392852
C14 C16 1.387430
C15 H36 1.081775
C15 C16 1.388723
C16 H37 1.082946
C17 H38 1.095952
C17 H39 1.090357
C17 C19 1.523695
C18 H40 1.093390
C18 C20 1.520170
C18 H41 1.096021
C19 H42 1.093773
C19 H43 1.091244
C19 C21 1.526402
C20 H44 1.093880
C20 H45 1.094406
C20 C22 1.522861
C21 H47 1.094572
C21 H46 1.092974
C21 C24 1.523287
C22 H49 1.092673
C22 H48 1.094828
C22 C25 1.521161
C24 H50 1.090750
C24 H52 1.090593
C24 H51 1.090946
C25 H53 1.092010
C25 H55 1.091986
C25 H54 1.091214
C26 H58 1.089027
C26 H56 1.085338
C26 H57 1.089208

Solvation input

CPCM Dielectric -0.02604535Eh

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 -1514.92534176 Eh
Nuclear Repulsion 2766.73355683 Eh
Electronic Energy -4281.65889858 Eh
One Electron Energy -7572.87268097 Eh
Two Electron Energy 3291.21378239 Eh
Potential Energy -3024.03444049 Eh
Kinetic Energy 1509.10909873 Eh
Virial Ratio 2.00385409
Dispersion correction -0.033703109 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.42595 24.23315 -1.19280
y -1.10335 0.01642 -1.08693
z -14.62227 14.11040 -0.51188
μ [Debye] 4.30324

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92534176 Eh
Final Single Point Energy -1514.95904487
CPCM Dielectric -0.02604535 Eh
Nuclear Repulsion 2766.73355683 Eh
Dispersion correction -0.033703109 Eh

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