GENERAL INFO

Title: Carbosulfan_CONF464_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386475
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 1.731977
S1 N5 1.638909
O2 C10 1.340561
O2 C7 1.460280
O3 C14 1.374993
O3 C23 1.346651
O4 C23 1.208917
N5 C17 1.454547
N5 C18 1.458203
N6 C23 1.356287
N6 C26 1.456631
C7 C8 1.545885
C7 C11 1.512831
C7 C12 1.519670
C8 H27 1.094213
C8 H28 1.090964
C8 C9 1.499100
C9 C10 1.386389
C9 C13 1.381796
C10 C14 1.384074
C11 H30 1.091309
C11 H29 1.091296
C11 H31 1.090573
C12 H32 1.090867
C12 H34 1.092105
C12 H33 1.091180
C13 H35 1.082799
C13 C15 1.393199
C14 C16 1.386927
C15 C16 1.389395
C15 H36 1.081743
C16 H37 1.082978
C17 H38 1.094714
C17 H39 1.093721
C17 C19 1.525076
C18 H40 1.091150
C18 C20 1.525975
C18 H41 1.094795
C19 H43 1.093271
C19 H42 1.092682
C19 C21 1.523402
C20 H44 1.090331
C20 H45 1.094748
C20 C22 1.525680
C21 H46 1.094599
C21 C24 1.521039
C21 H47 1.094517
C22 H49 1.093506
C22 C25 1.522367
C22 H48 1.094806
C24 H50 1.091085
C24 H52 1.091999
C24 H51 1.091942
C25 H54 1.091297
C25 H53 1.091212
C25 H55 1.092431
C26 H58 1.091055
C26 H56 1.089921
C26 H57 1.085916

Solvation input

CPCM Dielectric -0.02563709Eh

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 -1514.92334603 Eh
Nuclear Repulsion 2806.27254608 Eh
Electronic Energy -4321.19589210 Eh
One Electron Energy -7651.82668050 Eh
Two Electron Energy 3330.63078840 Eh
Potential Energy -3024.02090513 Eh
Kinetic Energy 1509.09755910 Eh
Virial Ratio 2.00386044
Dispersion correction -0.034071282 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.73370 15.64901 -0.08468
y -13.32724 12.77958 -0.54766
z -27.17838 25.39298 -1.78541
μ [Debye] 4.75172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92334603 Eh
Final Single Point Energy -1514.95741731
CPCM Dielectric -0.02563709 Eh
Nuclear Repulsion 2806.27254608 Eh
Dispersion correction -0.034071282 Eh

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