GENERAL INFO

Title: Carbosulfan_CONF607_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386440
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 1.639764
S1 N6 1.729736
O2 C10 1.340616
O2 C7 1.462930
O3 C23 1.347774
O3 C14 1.375418
O4 C23 1.208661
N5 C18 1.456078
N5 C17 1.459694
N6 C26 1.455697
N6 C23 1.356459
C7 C8 1.547302
C7 C12 1.513217
C7 C11 1.518528
C8 H27 1.091186
C8 H28 1.093945
C8 C9 1.498331
C9 C10 1.384698
C9 C13 1.382526
C10 C14 1.383131
C11 H29 1.091974
C11 H31 1.090724
C11 H30 1.091753
C12 H34 1.091542
C12 H33 1.090483
C12 H32 1.091309
C13 H35 1.082852
C13 C15 1.393021
C14 C16 1.385963
C15 H36 1.081901
C15 C16 1.389897
C16 H37 1.082939
C17 H39 1.091988
C17 H38 1.089206
C17 C19 1.522976
C18 H40 1.093070
C18 C20 1.523307
C18 H41 1.093337
C19 C21 1.526011
C19 H42 1.094442
C19 H43 1.095600
C20 H45 1.093372
C20 H44 1.095193
C20 C22 1.522403
C21 H47 1.094627
C21 H46 1.092963
C21 C24 1.522968
C22 C25 1.521681
C22 H49 1.094645
C22 H48 1.093299
C24 H52 1.091301
C24 H50 1.092292
C24 H51 1.090993
C25 H54 1.091453
C25 H55 1.092199
C25 H53 1.092085
C26 H57 1.085977
C26 H58 1.090724
C26 H56 1.090096

Solvation input

CPCM Dielectric -0.02610736Eh

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 -1514.92309468 Eh
Nuclear Repulsion 2832.29558122 Eh
Electronic Energy -4347.21867590 Eh
One Electron Energy -7703.76202608 Eh
Two Electron Energy 3356.54335018 Eh
Potential Energy -3024.01622201 Eh
Kinetic Energy 1509.09312733 Eh
Virial Ratio 2.00386323
Dispersion correction -0.034886116 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.90103 8.43349 -0.46753
y -6.03824 4.97030 -1.06794
z -31.75989 30.05846 -1.70143
μ [Debye] 5.24247

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92309468 Eh
Final Single Point Energy -1514.95798079
CPCM Dielectric -0.02610736 Eh
Nuclear Repulsion 2832.29558122 Eh
Dispersion correction -0.034886116 Eh

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