GENERAL INFO

Title: Carbosulfan_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386434
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 1.651226
S1 N6 1.729634
O2 C10 1.341185
O2 C7 1.462154
O3 C14 1.374441
O3 C23 1.347674
O4 C23 1.208519
N5 C18 1.458021
N5 C17 1.462765
N6 C26 1.456791
N6 C23 1.354821
C7 C8 1.548008
C7 C12 1.513700
C7 C11 1.518122
C8 H27 1.091289
C8 H28 1.093865
C8 C9 1.497952
C9 C10 1.384033
C9 C13 1.382667
C10 C14 1.383693
C11 H30 1.090747
C11 H31 1.091815
C11 H29 1.091247
C12 H32 1.091279
C12 H33 1.090701
C12 H34 1.091486
C13 H35 1.082774
C13 C15 1.392945
C14 C16 1.385305
C15 C16 1.390408
C15 H36 1.081729
C16 H37 1.082926
C17 H38 1.092232
C17 H39 1.094695
C17 C19 1.520192
C18 H40 1.091354
C18 C20 1.527368
C18 H41 1.095964
C19 H42 1.092582
C19 H43 1.093693
C19 C21 1.526994
C20 H45 1.093523
C20 C22 1.525616
C20 H44 1.093707
C21 C24 1.522731
C21 H46 1.094547
C21 H47 1.093129
C22 C25 1.522518
C22 H49 1.094835
C22 H48 1.092992
C24 H52 1.092009
C24 H50 1.091164
C24 H51 1.091317
C25 H55 1.091147
C25 H54 1.091097
C25 H53 1.092190
C26 H57 1.091693
C26 H56 1.088925
C26 H58 1.086386

Solvation input

CPCM Dielectric -0.02599337Eh

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 -1514.92336424 Eh
Nuclear Repulsion 2861.71094220 Eh
Electronic Energy -4376.63430644 Eh
One Electron Energy -7762.47570842 Eh
Two Electron Energy 3385.84140198 Eh
Potential Energy -3024.02426022 Eh
Kinetic Energy 1509.10089598 Eh
Virial Ratio 2.00385824
Dispersion correction -0.036844394 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.35063 3.28241 -0.06822
y -1.72731 0.73638 -0.99093
z -28.88452 26.91153 -1.97299
μ [Debye] 5.61461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92336424 Eh
Final Single Point Energy -1514.96020863
CPCM Dielectric -0.02599337 Eh
Nuclear Repulsion 2861.7109422 Eh
Dispersion correction -0.036844394 Eh

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