GENERAL INFO

Title: Carbosulfan_CONF135_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386600
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 1.653396
S1 N6 1.721502
O2 C7 1.463532
O2 C10 1.340254
O3 C23 1.346514
O3 C14 1.375982
O4 C23 1.208057
N5 C18 1.461193
N5 C17 1.461389
N6 C23 1.358910
N6 C26 1.457175
C7 C12 1.513306
C7 C11 1.518324
C7 C8 1.547133
C8 C9 1.497742
C8 H28 1.093861
C8 H27 1.091217
C9 C13 1.381920
C9 C10 1.385831
C10 C14 1.383651
C11 H29 1.091231
C11 H31 1.092082
C11 H30 1.090801
C12 H32 1.091326
C12 H34 1.090663
C12 H33 1.091419
C13 H35 1.082763
C13 C15 1.393003
C14 C16 1.386537
C15 H36 1.081671
C15 C16 1.388980
C16 H37 1.082953
C17 H39 1.091409
C17 H38 1.098080
C17 C19 1.520308
C18 H41 1.090129
C18 H40 1.096675
C18 C20 1.524043
C19 C21 1.525397
C19 H43 1.094665
C19 H42 1.092518
C20 H45 1.093991
C20 C22 1.525625
C20 H44 1.094948
C21 H47 1.093830
C21 H46 1.093074
C21 C24 1.522405
C22 C25 1.522231
C22 H49 1.093352
C22 H48 1.093671
C24 H50 1.091319
C24 H51 1.091615
C24 H52 1.092496
C25 H54 1.092077
C25 H55 1.091584
C25 H53 1.093001
C26 H58 1.091591
C26 H57 1.086906
C26 H56 1.089939

Solvation input

CPCM Dielectric -0.02582369Eh

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 -1514.92556674 Eh
Nuclear Repulsion 2777.40055877 Eh
Electronic Energy -4292.32612551 Eh
One Electron Energy -7594.07668183 Eh
Two Electron Energy 3301.75055633 Eh
Potential Energy -3024.01469400 Eh
Kinetic Energy 1509.08912725 Eh
Virial Ratio 2.00386752
Dispersion correction -0.033418613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.79109 23.04233 -0.74876
y -3.41191 2.27812 -1.13379
z -21.53330 20.40780 -1.12550
μ [Debye] 4.48458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92556674 Eh
Final Single Point Energy -1514.95898535
CPCM Dielectric -0.02582369 Eh
Nuclear Repulsion 2777.40055877 Eh
Dispersion correction -0.033418613 Eh

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