GENERAL INFO

Title: Carbosulfan_CONF1645_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386575
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 1.724600
S1 N5 1.651543
O2 C10 1.340364
O2 C7 1.465543
O3 C23 1.347365
O3 C14 1.377814
O4 C23 1.208502
N5 C18 1.461519
N5 C17 1.458450
N6 C23 1.357886
N6 C26 1.456471
C7 C12 1.513586
C7 C11 1.517385
C7 C8 1.548360
C8 H27 1.091661
C8 C9 1.495561
C8 H28 1.093323
C9 C10 1.387403
C9 C13 1.381170
C10 C14 1.383822
C11 H29 1.091874
C11 H31 1.090841
C11 H30 1.091366
C12 H32 1.090807
C12 H33 1.089894
C12 H34 1.091027
C13 H35 1.082885
C13 C15 1.392594
C14 C16 1.387443
C15 H36 1.081710
C15 C16 1.388177
C16 H37 1.083058
C17 H38 1.095536
C17 H39 1.091443
C17 C19 1.524993
C18 C20 1.519362
C18 H40 1.094106
C18 H41 1.096736
C19 C21 1.522323
C19 H43 1.093422
C19 H42 1.094412
C20 H45 1.093167
C20 H44 1.094245
C20 C22 1.524476
C21 H46 1.094572
C21 H47 1.094095
C21 C24 1.520355
C22 C25 1.520864
C22 H49 1.094278
C22 H48 1.094350
C24 H50 1.091926
C24 H51 1.092130
C24 H52 1.090912
C25 H54 1.091886
C25 H53 1.091831
C25 H55 1.091049
C26 H56 1.089165
C26 H57 1.086471
C26 H58 1.090758

Solvation input

CPCM Dielectric -0.02743573Eh

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 -1514.92573017 Eh
Nuclear Repulsion 2721.80261781 Eh
Electronic Energy -4236.72834798 Eh
One Electron Energy -7482.89869593 Eh
Two Electron Energy 3246.17034795 Eh
Potential Energy -3024.02705125 Eh
Kinetic Energy 1509.10132108 Eh
Virial Ratio 2.00385952
Dispersion correction -0.031856371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.09874 27.93395 -1.16479
y -1.25266 0.40466 -0.84800
z -18.77567 18.57710 -0.19856
μ [Debye] 3.69678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92573017 Eh
Final Single Point Energy -1514.95758654
CPCM Dielectric -0.02743573 Eh
Nuclear Repulsion 2721.80261781 Eh
Dispersion correction -0.031856371 Eh

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