GENERAL INFO

Title: Carbosulfan_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386421
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 1.638765
S1 N6 1.724319
O2 C7 1.461149
O2 C10 1.340823
O3 C14 1.376449
O3 C23 1.346418
O4 C23 1.208565
N5 C17 1.456797
N5 C18 1.455448
N6 C23 1.357705
N6 C26 1.456776
C7 C8 1.545959
C7 C11 1.513034
C7 C12 1.519406
C8 C9 1.498430
C8 H27 1.094211
C8 H28 1.091055
C9 C13 1.381409
C9 C10 1.386980
C10 C14 1.383957
C11 H31 1.091433
C11 H29 1.091366
C11 H30 1.090397
C12 H32 1.092065
C12 H34 1.091062
C12 H33 1.090702
C13 C15 1.393002
C13 H35 1.082775
C14 C16 1.387265
C15 C16 1.388707
C15 H36 1.081789
C16 H37 1.083026
C17 C19 1.522584
C17 H38 1.092364
C17 H39 1.093617
C18 H41 1.096446
C18 H40 1.090068
C18 C20 1.523906
C19 C21 1.523230
C19 H42 1.094964
C19 H43 1.095097
C20 H45 1.094101
C20 C22 1.526327
C20 H44 1.092619
C21 C24 1.520741
C21 H46 1.094542
C21 H47 1.094533
C22 H48 1.093195
C22 H49 1.094936
C22 C25 1.523083
C24 H50 1.091928
C24 H52 1.091119
C24 H51 1.091834
C25 H54 1.091175
C25 H53 1.090980
C25 H55 1.091789
C26 H56 1.088496
C26 H58 1.085909
C26 H57 1.090537

Solvation input

CPCM Dielectric -0.02622398Eh

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 -1514.92492143 Eh
Nuclear Repulsion 2738.02520235 Eh
Electronic Energy -4252.95012378 Eh
One Electron Energy -7515.53903270 Eh
Two Electron Energy 3262.58890892 Eh
Potential Energy -3024.01528522 Eh
Kinetic Energy 1509.09036379 Eh
Virial Ratio 2.00386627
Dispersion correction -0.032141624 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.73438 19.60125 -0.13313
y -6.80340 6.23150 -0.57190
z -25.86733 24.24235 -1.62498
μ [Debye] 4.39175

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92492143 Eh
Final Single Point Energy -1514.95706306
CPCM Dielectric -0.02622398 Eh
Nuclear Repulsion 2738.02520235 Eh
Dispersion correction -0.032141624 Eh

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