GENERAL INFO

Title: Carbosulfan_CONF997_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386369
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 1.648592
S1 N6 1.723449
O2 C10 1.340235
O2 C7 1.463525
O3 C14 1.376622
O3 C23 1.347285
O4 C23 1.208506
N5 C17 1.458851
N5 C18 1.457487
N6 C23 1.357252
N6 C26 1.456458
C7 C12 1.513157
C7 C8 1.547113
C7 C11 1.518863
C8 H28 1.094013
C8 H27 1.091044
C8 C9 1.497816
C9 C10 1.385687
C9 C13 1.381998
C10 C14 1.382837
C11 H30 1.091966
C11 H31 1.091103
C11 H29 1.090721
C12 H34 1.090521
C12 H33 1.091012
C12 H32 1.091249
C13 C15 1.393342
C13 H35 1.082809
C14 C16 1.386008
C15 H36 1.081800
C15 C16 1.389613
C16 H37 1.083404
C17 H39 1.093335
C17 H38 1.096612
C17 C19 1.521048
C18 H41 1.095841
C18 H40 1.091278
C18 C20 1.525483
C19 C21 1.525003
C19 H42 1.094506
C19 H43 1.092908
C20 C22 1.523739
C20 H44 1.093441
C20 H45 1.094419
C21 H46 1.093026
C21 H47 1.093211
C21 C24 1.521746
C22 H48 1.094585
C22 H49 1.094642
C22 C25 1.521169
C24 H50 1.092406
C24 H52 1.091068
C24 H51 1.091468
C25 H55 1.091940
C25 H53 1.092113
C25 H54 1.091068
C26 H57 1.086968
C26 H56 1.091539
C26 H58 1.090238

Solvation input

CPCM Dielectric -0.02786519Eh

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 -1514.92594857 Eh
Nuclear Repulsion 2711.64229692 Eh
Electronic Energy -4226.56824549 Eh
One Electron Energy -7462.51894153 Eh
Two Electron Energy 3235.95069604 Eh
Potential Energy -3024.02054584 Eh
Kinetic Energy 1509.09459727 Eh
Virial Ratio 2.00386414
Dispersion correction -0.031536073 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.33166 16.24551 -0.08615
y 14.54402 -14.12853 0.41549
z -5.43111 5.56722 0.13611
μ [Debye] 1.13269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92594857 Eh
Final Single Point Energy -1514.95748465
CPCM Dielectric -0.02786519 Eh
Nuclear Repulsion 2711.64229692 Eh
Dispersion correction -0.031536073 Eh

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