GENERAL INFO

Title: Carbosulfan_CONF202_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386546
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 1.640226
S1 N6 1.734603
O2 C10 1.342615
O2 C7 1.462204
O3 C23 1.351237
O3 C14 1.372887
O4 C23 1.208773
N5 C17 1.454822
N5 C18 1.459995
N6 C23 1.353223
N6 C26 1.454209
C7 C8 1.546598
C7 C11 1.512392
C7 C12 1.519394
C8 H27 1.094143
C8 H28 1.090860
C8 C9 1.498743
C9 C10 1.384515
C9 C13 1.382455
C10 C14 1.383144
C11 H29 1.091038
C11 H31 1.090649
C11 H30 1.091275
C12 H32 1.091998
C12 H33 1.090692
C12 H34 1.091244
C13 H35 1.082771
C13 C15 1.393322
C14 C16 1.385632
C15 H36 1.081731
C15 C16 1.390247
C16 H37 1.082860
C17 H39 1.092230
C17 H38 1.095537
C17 C19 1.526091
C18 C20 1.524248
C18 H40 1.093381
C18 H41 1.087391
C19 H43 1.094013
C19 H42 1.094067
C19 C21 1.522885
C20 C22 1.524956
C20 H45 1.094257
C20 H44 1.094979
C21 C24 1.521043
C21 H46 1.094662
C21 H47 1.094451
C22 H48 1.093227
C22 H49 1.093977
C22 C25 1.522509
C24 H51 1.092096
C24 H52 1.091888
C24 H50 1.091201
C25 H55 1.091070
C25 H53 1.092367
C25 H54 1.091059
C26 H58 1.088553
C26 H56 1.090455
C26 H57 1.086537

Solvation input

CPCM Dielectric -0.02597270Eh

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 -1514.92237193 Eh
Nuclear Repulsion 2831.50361547 Eh
Electronic Energy -4346.42598740 Eh
One Electron Energy -7702.17052113 Eh
Two Electron Energy 3355.74453373 Eh
Potential Energy -3024.02847916 Eh
Kinetic Energy 1509.10610724 Eh
Virial Ratio 2.00385411
Dispersion correction -0.034621588 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.24206 16.85254 -0.38952
y -10.53555 9.41824 -1.11730
z -21.66274 19.81868 -1.84406
μ [Debye] 5.56917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92237193 Eh
Final Single Point Energy -1514.95699351
CPCM Dielectric -0.0259727 Eh
Nuclear Repulsion 2831.50361547 Eh
Dispersion correction -0.034621588 Eh

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