GENERAL INFO

Title: Carbosulfan_CONF112_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386625
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 1.732445
S1 N5 1.638293
O2 C10 1.341438
O2 C7 1.461499
O3 C14 1.375343
O3 C23 1.347542
O4 C23 1.208545
N5 C18 1.456668
N5 C17 1.453865
N6 C23 1.355951
N6 C26 1.456336
C7 C8 1.543867
C7 C11 1.512955
C7 C12 1.520233
C8 H27 1.094453
C8 H28 1.090844
C8 C9 1.499740
C9 C10 1.386204
C9 C13 1.381855
C10 C14 1.384680
C11 H30 1.091105
C11 H29 1.090391
C11 H31 1.091496
C12 H34 1.090905
C12 H32 1.090939
C12 H33 1.092105
C13 H35 1.082787
C13 C15 1.393283
C14 C16 1.387222
C15 H36 1.081802
C15 C16 1.389617
C16 H37 1.082946
C17 C19 1.525307
C17 H38 1.094636
C17 H39 1.094091
C18 H40 1.090609
C18 C20 1.523346
C18 H41 1.096333
C19 H43 1.093238
C19 H42 1.093270
C19 C21 1.523357
C20 H45 1.094890
C20 H44 1.091135
C20 C22 1.523988
C21 H47 1.094555
C21 C24 1.521332
C21 H46 1.094628
C22 H49 1.094575
C22 C25 1.520581
C22 H48 1.094673
C24 H50 1.092127
C24 H51 1.090990
C24 H52 1.092027
C25 H53 1.091148
C25 H55 1.092197
C25 H54 1.091961
C26 H57 1.090362
C26 H58 1.089820
C26 H56 1.085723

Solvation input

CPCM Dielectric -0.02556694Eh

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 -1514.92386382 Eh
Nuclear Repulsion 2831.64136484 Eh
Electronic Energy -4346.56522866 Eh
One Electron Energy -7702.49567951 Eh
Two Electron Energy 3355.93045085 Eh
Potential Energy -3024.01290772 Eh
Kinetic Energy 1509.08904389 Eh
Virial Ratio 2.00386645
Dispersion correction -0.034980340 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.55019 12.43570 -0.11449
y -16.05675 15.50723 -0.54952
z -27.29555 25.38569 -1.90986
μ [Debye] 5.05980

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92386382 Eh
Final Single Point Energy -1514.95884416
CPCM Dielectric -0.02556694 Eh
Nuclear Repulsion 2831.64136484 Eh
Dispersion correction -0.034980340 Eh

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