GENERAL INFO

Title: Carbosulfan_CONF77_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386409
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 1.732313
S1 N5 1.651257
O2 C7 1.462865
O2 C10 1.339762
O3 C14 1.372773
O3 C23 1.348551
O4 C23 1.208516
N5 C18 1.458545
N5 C17 1.463412
N6 C23 1.354880
N6 C26 1.455175
C7 C8 1.549860
C7 C12 1.517614
C7 C11 1.513562
C8 C9 1.498349
C8 H27 1.093542
C8 H28 1.091420
C9 C10 1.383791
C9 C13 1.383013
C10 C14 1.384393
C11 H31 1.091456
C11 H30 1.091422
C11 H29 1.090713
C12 H32 1.091871
C12 H33 1.090759
C12 H34 1.091299
C13 C15 1.392843
C13 H35 1.082845
C14 C16 1.385340
C15 C16 1.390601
C15 H36 1.081745
C16 H37 1.082918
C17 C19 1.520460
C17 H38 1.094692
C17 H39 1.093187
C18 H41 1.092552
C18 H40 1.094471
C18 C20 1.528626
C19 C21 1.527821
C19 H43 1.092289
C19 H42 1.093803
C20 C22 1.526292
C20 H44 1.094942
C20 H45 1.093218
C21 H46 1.093056
C21 H47 1.094581
C21 C24 1.522453
C22 H49 1.094865
C22 H48 1.093155
C22 C25 1.522492
C24 H51 1.092153
C24 H52 1.091432
C24 H50 1.091319
C25 H53 1.091050
C25 H55 1.092197
C25 H54 1.091153
C26 H58 1.090211
C26 H57 1.088943
C26 H56 1.086224

Solvation input

CPCM Dielectric -0.02581756Eh

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 -1514.92205876 Eh
Nuclear Repulsion 2855.59172816 Eh
Electronic Energy -4370.51378691 Eh
One Electron Energy -7750.21416898 Eh
Two Electron Energy 3379.70038207 Eh
Potential Energy -3024.00915189 Eh
Kinetic Energy 1509.08709313 Eh
Virial Ratio 2.00386655
Dispersion correction -0.036419062 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.37704 15.02481 -0.35223
y -13.27375 12.13463 -1.13911
z -24.66616 22.83775 -1.82841
μ [Debye] 5.54830

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92205876 Eh
Final Single Point Energy -1514.95847782
CPCM Dielectric -0.02581756 Eh
Nuclear Repulsion 2855.59172816 Eh
Dispersion correction -0.036419062 Eh

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