GENERAL INFO

Title: Carbosulfan_CONF1077_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386630
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 1.729729
S1 N5 1.648778
O2 C10 1.340521
O2 C7 1.463615
O3 C14 1.374056
O3 C23 1.345996
O4 C23 1.208444
N5 C17 1.460035
N5 C18 1.462902
N6 C23 1.357191
N6 C26 1.457180
C7 C12 1.513090
C7 C11 1.518404
C7 C8 1.547952
C8 H27 1.091278
C8 C9 1.498429
C8 H28 1.093717
C9 C13 1.382341
C9 C10 1.385276
C10 C14 1.384447
C11 H31 1.090811
C11 H29 1.092425
C11 H30 1.091584
C12 H34 1.090843
C12 H32 1.090692
C12 H33 1.091404
C13 C15 1.392940
C13 H35 1.082818
C14 C16 1.386256
C15 C16 1.389738
C15 H36 1.081765
C16 H37 1.082897
C17 H39 1.092513
C17 H38 1.092841
C17 C19 1.525094
C18 H41 1.094108
C18 H40 1.090638
C18 C20 1.521182
C19 H42 1.091964
C19 C21 1.524803
C19 H43 1.095648
C20 H45 1.091780
C20 H44 1.094654
C20 C22 1.526200
C21 C24 1.522131
C21 H46 1.093806
C21 H47 1.093432
C22 H49 1.095074
C22 H48 1.093014
C22 C25 1.522489
C24 H51 1.092361
C24 H50 1.090789
C24 H52 1.091315
C25 H54 1.092439
C25 H55 1.091374
C25 H53 1.091236
C26 H58 1.090477
C26 H57 1.085789
C26 H56 1.090437

Solvation input

CPCM Dielectric -0.02643177Eh

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 -1514.92181264 Eh
Nuclear Repulsion 2877.56093049 Eh
Electronic Energy -4392.48274313 Eh
One Electron Energy -7794.08842629 Eh
Two Electron Energy 3401.60568316 Eh
Potential Energy -3024.00382891 Eh
Kinetic Energy 1509.08201627 Eh
Virial Ratio 2.00386977
Dispersion correction -0.037857839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.80849 11.56768 -0.24080
y -13.95170 13.02207 -0.92964
z -28.13360 26.21544 -1.91816
μ [Debye] 5.45247

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92181264 Eh
Final Single Point Energy -1514.95967048
CPCM Dielectric -0.02643177 Eh
Nuclear Repulsion 2877.56093049 Eh
Dispersion correction -0.037857839 Eh

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