GENERAL INFO

Title: Carbosulfan_CONF189_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386556
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 1.732527
S1 N5 1.647998
O2 C10 1.339238
O2 C7 1.462938
O3 C23 1.348692
O3 C14 1.374871
O4 C23 1.208197
N5 C17 1.457279
N5 C18 1.460718
N6 C26 1.454923
N6 C23 1.355258
C7 C8 1.550871
C7 C11 1.514947
C7 C12 1.517001
C8 H27 1.092692
C8 C9 1.497308
C8 H28 1.091977
C9 C10 1.383607
C9 C13 1.382838
C10 C14 1.384921
C11 H29 1.091422
C11 H30 1.090385
C11 H31 1.091285
C12 H32 1.091237
C12 H33 1.090409
C12 H34 1.091566
C13 H35 1.082739
C13 C15 1.392572
C14 C16 1.385286
C15 H36 1.081770
C15 C16 1.390238
C16 H37 1.082974
C17 H38 1.094661
C17 H39 1.091948
C17 C19 1.526657
C18 C20 1.522751
C18 H41 1.090200
C18 H40 1.094217
C19 H42 1.094168
C19 C21 1.522635
C19 H43 1.093485
C20 C22 1.522324
C20 H45 1.094446
C20 H44 1.094521
C21 H47 1.094534
C21 C24 1.521063
C21 H46 1.094301
C22 C25 1.521010
C22 H48 1.092906
C22 H49 1.094717
C24 H50 1.092153
C24 H51 1.091219
C24 H52 1.092050
C25 H55 1.090909
C25 H53 1.092023
C25 H54 1.091871
C26 H58 1.085998
C26 H56 1.090166
C26 H57 1.088870

Solvation input

CPCM Dielectric -0.02612968Eh

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 -1514.92458451 Eh
Nuclear Repulsion 2800.89105406 Eh
Electronic Energy -4315.81563857 Eh
One Electron Energy -7640.69583858 Eh
Two Electron Energy 3324.88020001 Eh
Potential Energy -3024.02634542 Eh
Kinetic Energy 1509.10176091 Eh
Virial Ratio 2.00385847
Dispersion correction -0.033900475 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.65578 18.52088 -0.13491
y -9.74296 8.74897 -0.99399
z -30.29343 28.39300 -1.90043
μ [Debye] 5.46210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92458451 Eh
Final Single Point Energy -1514.95848498
CPCM Dielectric -0.02612968 Eh
Nuclear Repulsion 2800.89105406 Eh
Dispersion correction -0.033900475 Eh

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