GENERAL INFO

Title: Carbosulfan_CONF1028_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386637
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 1.653371
S1 N6 1.726987
O2 C7 1.460781
O2 C10 1.340669
O3 C23 1.347639
O3 C14 1.376648
O4 C23 1.208417
N5 C17 1.459419
N5 C18 1.462342
N6 C26 1.456297
N6 C23 1.356317
C7 C8 1.546590
C7 C11 1.512884
C7 C12 1.519770
C8 H27 1.093929
C8 C9 1.499193
C8 H28 1.090983
C9 C13 1.382584
C9 C10 1.384639
C10 C14 1.383109
C11 H30 1.090392
C11 H31 1.090916
C11 H29 1.091339
C12 H32 1.090752
C12 H34 1.091875
C12 H33 1.091102
C13 H35 1.082793
C13 C15 1.393220
C14 C16 1.385366
C15 C16 1.390535
C15 H36 1.081835
C16 H37 1.082864
C17 H38 1.098536
C17 H39 1.091856
C17 C19 1.520030
C18 C20 1.523047
C18 H40 1.096346
C18 H41 1.089412
C19 H42 1.094572
C19 H43 1.092374
C19 C21 1.524381
C20 C22 1.522364
C20 H45 1.094880
C20 H44 1.094750
C21 C24 1.521248
C21 H47 1.093169
C21 H46 1.093204
C22 C25 1.520495
C22 H48 1.093084
C22 H49 1.094781
C24 H50 1.090989
C24 H52 1.091232
C24 H51 1.092394
C25 H55 1.092046
C25 H53 1.091094
C25 H54 1.092157
C26 H58 1.089287
C26 H57 1.085819
C26 H56 1.091078

Solvation input

CPCM Dielectric -0.02577648Eh

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 -1514.92460292 Eh
Nuclear Repulsion 2767.78693800 Eh
Electronic Energy -4282.71154092 Eh
One Electron Energy -7574.63961723 Eh
Two Electron Energy 3291.92807630 Eh
Potential Energy -3024.03303035 Eh
Kinetic Energy 1509.10842743 Eh
Virial Ratio 2.00385405
Dispersion correction -0.033074914 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.97040 21.95559 -0.01481
y -2.99510 1.84986 -1.14524
z -30.62068 28.99714 -1.62354
μ [Debye] 5.05025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92460292 Eh
Final Single Point Energy -1514.95767784
CPCM Dielectric -0.02577648 Eh
Nuclear Repulsion 2767.786938 Eh
Dispersion correction -0.033074914 Eh

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