GENERAL INFO

Title: Carbosulfan_CONF134_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386601
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 1.655443
S1 N6 1.722931
O2 C10 1.340502
O2 C7 1.461414
O3 C14 1.375878
O3 C23 1.346250
O4 C23 1.208217
N5 C18 1.460865
N5 C17 1.461715
N6 C23 1.358770
N6 C26 1.456594
C7 C8 1.545959
C7 C11 1.512551
C7 C12 1.518884
C8 H28 1.090946
C8 H27 1.093998
C8 C9 1.498940
C9 C10 1.385558
C9 C13 1.382058
C10 C14 1.383213
C11 H30 1.091201
C11 H31 1.091235
C11 H29 1.090590
C12 H34 1.092001
C12 H33 1.091024
C12 H32 1.090713
C13 C15 1.393165
C13 H35 1.082802
C14 C16 1.386342
C15 C16 1.389682
C15 H36 1.081773
C16 H37 1.082936
C17 C19 1.524301
C17 H38 1.090099
C17 H39 1.096878
C18 C20 1.519878
C18 H41 1.097418
C18 H40 1.091231
C19 C21 1.524947
C19 H42 1.093939
C19 H43 1.094830
C20 H45 1.092458
C20 H44 1.094664
C20 C22 1.526012
C21 H46 1.093259
C21 H47 1.092926
C21 C24 1.521656
C22 H48 1.092920
C22 C25 1.522564
C22 H49 1.093603
C24 H50 1.091199
C24 H52 1.091162
C24 H51 1.092197
C25 H55 1.091220
C25 H53 1.092385
C25 H54 1.091320
C26 H56 1.089342
C26 H58 1.086348
C26 H57 1.090988

Solvation input

CPCM Dielectric -0.02559959Eh

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 -1514.92534606 Eh
Nuclear Repulsion 2790.44775552 Eh
Electronic Energy -4305.37310158 Eh
One Electron Energy -7620.09701238 Eh
Two Electron Energy 3314.72391080 Eh
Potential Energy -3024.02734596 Eh
Kinetic Energy 1509.10199991 Eh
Virial Ratio 2.00385882
Dispersion correction -0.033978494 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.23801 17.20997 -0.02804
y -5.19674 4.33216 -0.86458
z -27.64217 25.98204 -1.66013
μ [Debye] 4.75820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92534606 Eh
Final Single Point Energy -1514.95932455
CPCM Dielectric -0.02559959 Eh
Nuclear Repulsion 2790.44775552 Eh
Dispersion correction -0.033978494 Eh

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