GENERAL INFO

Title: Carbosulfan_CONF654_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386432
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 1.659162
S1 N6 1.725283
O2 C10 1.341805
O2 C7 1.462870
O3 C14 1.374015
O3 C23 1.345788
O4 C23 1.208152
N5 C18 1.460788
N5 C17 1.464025
N6 C23 1.357337
N6 C26 1.457510
C7 C8 1.544645
C7 C11 1.519706
C7 C12 1.512149
C8 H27 1.090833
C8 C9 1.499027
C8 H28 1.094398
C9 C13 1.381791
C9 C10 1.385818
C10 C14 1.384079
C11 H29 1.091988
C11 H31 1.090742
C11 H30 1.091001
C12 H32 1.090509
C12 H33 1.091335
C12 H34 1.091027
C13 H35 1.082732
C13 C15 1.393258
C14 C16 1.386511
C15 H36 1.081696
C15 C16 1.389317
C16 H37 1.082852
C17 H38 1.090168
C17 C19 1.524283
C17 H39 1.095283
C18 H40 1.091725
C18 H41 1.098512
C18 C20 1.518402
C19 H43 1.093874
C19 H42 1.093569
C19 C21 1.527482
C20 H45 1.094597
C20 C22 1.522461
C20 H44 1.093646
C21 C24 1.522942
C21 H47 1.094356
C21 H46 1.093038
C22 H49 1.092645
C22 C25 1.520951
C22 H48 1.094889
C24 H52 1.091116
C24 H50 1.091214
C24 H51 1.092317
C25 H53 1.092041
C25 H55 1.091164
C25 H54 1.092094
C26 H58 1.090063
C26 H57 1.084899
C26 H56 1.088579

Solvation input

CPCM Dielectric -0.02530393Eh

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 -1514.92442886 Eh
Nuclear Repulsion 2782.92916599 Eh
Electronic Energy -4297.85359484 Eh
One Electron Energy -7604.90917545 Eh
Two Electron Energy 3307.05558061 Eh
Potential Energy -3024.02783433 Eh
Kinetic Energy 1509.10340547 Eh
Virial Ratio 2.00385727
Dispersion correction -0.033178136 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.84569 18.27143 -0.57426
y -2.95061 1.61794 -1.33267
z -26.96110 25.61117 -1.34992
μ [Debye] 5.03769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92442886 Eh
Final Single Point Energy -1514.95760699
CPCM Dielectric -0.02530393 Eh
Nuclear Repulsion 2782.92916599 Eh
Dispersion correction -0.033178136 Eh

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