GENERAL INFO

Title: Carbosulfan_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386579
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 1.725854
S1 N5 1.640397
O2 C10 1.339689
O2 C7 1.463098
O3 C14 1.376866
O3 C23 1.347721
O4 C23 1.208274
N5 C17 1.456033
N5 C18 1.458385
N6 C26 1.454691
N6 C23 1.359122
C7 C8 1.550488
C7 C11 1.514826
C7 C12 1.517390
C8 H27 1.092963
C8 H28 1.091981
C8 C9 1.496719
C9 C13 1.381086
C9 C10 1.386436
C10 C14 1.383573
C11 H29 1.091234
C11 H30 1.091341
C11 H31 1.090693
C12 H34 1.090937
C12 H33 1.091610
C12 H32 1.091450
C13 H35 1.082831
C13 C15 1.393447
C14 C16 1.388114
C15 C16 1.388107
C15 H36 1.081715
C16 H37 1.082993
C17 H38 1.090897
C17 H39 1.095865
C17 C19 1.524155
C18 H40 1.089641
C18 C20 1.525539
C18 H41 1.095910
C19 H42 1.094881
C19 H43 1.094661
C19 C21 1.522117
C20 H44 1.095010
C20 C22 1.521479
C20 H45 1.095121
C21 H47 1.094775
C21 H46 1.093434
C21 C24 1.521074
C22 H49 1.093540
C22 C25 1.521217
C22 H48 1.092274
C24 H50 1.091163
C24 H51 1.091961
C24 H52 1.092088
C25 H53 1.092178
C25 H54 1.091086
C25 H55 1.092127
C26 H58 1.089106
C26 H57 1.086950
C26 H56 1.091492

Solvation input

CPCM Dielectric -0.02677571Eh

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 -1514.92440985 Eh
Nuclear Repulsion 2768.56427649 Eh
Electronic Energy -4283.48868634 Eh
One Electron Energy -7576.13293240 Eh
Two Electron Energy 3292.64424607 Eh
Potential Energy -3024.00853461 Eh
Kinetic Energy 1509.08412476 Eh
Virial Ratio 2.00387009
Dispersion correction -0.034392791 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.79617 26.33828 -0.45788
y -24.31503 22.75138 -1.56364
z -8.99971 7.97998 -1.01972
μ [Debye] 4.88559

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92440985 Eh
Final Single Point Energy -1514.95880264
CPCM Dielectric -0.02677571 Eh
Nuclear Repulsion 2768.56427649 Eh
Dispersion correction -0.034392791 Eh

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