GENERAL INFO

Title: Carbosulfan_CONF830_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386396
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 1.653221
S1 N6 1.725384
O2 C7 1.460704
O2 C10 1.340945
O3 C14 1.374910
O3 C23 1.346414
O4 C23 1.208163
N5 C18 1.461309
N5 C17 1.461026
N6 C26 1.456147
N6 C23 1.358789
C7 C8 1.546439
C7 C11 1.512720
C7 C12 1.518970
C8 H27 1.094077
C8 C9 1.499108
C8 H28 1.090969
C9 C13 1.382135
C9 C10 1.385641
C10 C14 1.383472
C11 H31 1.090516
C11 H29 1.090980
C11 H30 1.091285
C12 H33 1.090760
C12 H32 1.091945
C12 H34 1.091074
C13 H35 1.082794
C13 C15 1.393187
C14 C16 1.386347
C15 C16 1.389719
C15 H36 1.081776
C16 H37 1.082940
C17 H39 1.098237
C17 H38 1.089901
C17 C19 1.523421
C18 C20 1.519722
C18 H41 1.095945
C18 H40 1.092267
C19 H42 1.094489
C19 H43 1.093599
C19 C21 1.525924
C20 C22 1.522538
C20 H44 1.092748
C20 H45 1.094565
C21 H46 1.094466
C21 C24 1.522380
C21 H47 1.093060
C22 C25 1.521581
C22 H48 1.094872
C22 H49 1.092782
C24 H50 1.091197
C24 H52 1.091117
C24 H51 1.092290
C25 H53 1.091947
C25 H54 1.092110
C25 H55 1.091099
C26 H58 1.089315
C26 H56 1.091305
C26 H57 1.086461

Solvation input

CPCM Dielectric -0.02562399Eh

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 -1514.92600454 Eh
Nuclear Repulsion 2744.48059906 Eh
Electronic Energy -4259.40660360 Eh
One Electron Energy -7528.18465778 Eh
Two Electron Energy 3268.77805418 Eh
Potential Energy -3024.02730008 Eh
Kinetic Energy 1509.10129554 Eh
Virial Ratio 2.00385972
Dispersion correction -0.031402344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.44508 22.19986 -0.24521
y -5.88311 4.70209 -1.18102
z -25.16340 23.62998 -1.53342
μ [Debye] 4.95899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92600454 Eh
Final Single Point Energy -1514.95740688
CPCM Dielectric -0.02562399 Eh
Nuclear Repulsion 2744.48059906 Eh
Dispersion correction -0.031402344 Eh

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