GENERAL INFO

Title: Carbosulfan_CONF1130_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386621
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 1.650012
S1 N6 1.726619
O2 C7 1.463136
O2 C10 1.341240
O3 C14 1.375124
O3 C23 1.347709
O4 C23 1.208610
N5 C18 1.462071
N5 C17 1.457493
N6 C26 1.457662
N6 C23 1.356084
C7 C8 1.546763
C7 C11 1.512591
C7 C12 1.519238
C8 H28 1.091001
C8 H27 1.094128
C8 C9 1.498654
C9 C13 1.382105
C9 C10 1.385257
C10 C14 1.382868
C11 H30 1.090399
C11 H31 1.090912
C11 H29 1.091487
C12 H32 1.092023
C12 H33 1.090783
C12 H34 1.091108
C13 C15 1.393446
C13 H35 1.082841
C14 C16 1.386107
C15 C16 1.389876
C15 H36 1.081783
C16 H37 1.082870
C17 H38 1.095589
C17 H39 1.092059
C17 C19 1.524298
C18 C20 1.519135
C18 H41 1.094954
C18 H40 1.093817
C19 H43 1.093228
C19 H42 1.094457
C19 C21 1.523293
C20 H45 1.092612
C20 H44 1.094672
C20 C22 1.524052
C21 C24 1.521039
C21 H46 1.094639
C21 H47 1.094345
C22 H48 1.094952
C22 H49 1.094738
C22 C25 1.521558
C24 H52 1.091982
C24 H50 1.091071
C24 H51 1.091963
C25 H53 1.092055
C25 H55 1.091037
C25 H54 1.092110
C26 H56 1.086122
C26 H57 1.090632
C26 H58 1.090508

Solvation input

CPCM Dielectric -0.02578680Eh

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 -1514.92749544 Eh
Nuclear Repulsion 2797.79710781 Eh
Electronic Energy -4312.72460325 Eh
One Electron Energy -7634.79990230 Eh
Two Electron Energy 3322.07529905 Eh
Potential Energy -3024.01768344 Eh
Kinetic Energy 1509.09018800 Eh
Virial Ratio 2.00386810
Dispersion correction -0.032473459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.09748 13.85277 -0.24472
y -13.14244 12.06314 -1.07930
z -23.11858 21.49041 -1.62816
μ [Debye] 5.00398

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92749544 Eh
Final Single Point Energy -1514.9599689
CPCM Dielectric -0.0257868 Eh
Nuclear Repulsion 2797.79710781 Eh
Dispersion correction -0.032473459 Eh

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