GENERAL INFO

Title: Carbosulfan_CONF2472_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386527
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 1.721797
S1 N5 1.661304
O2 C7 1.462880
O2 C10 1.340109
O3 C23 1.346632
O3 C14 1.376250
O4 C23 1.208431
N5 C17 1.461534
N5 C18 1.462612
N6 C23 1.357906
N6 C26 1.457986
C7 C12 1.518850
C7 C11 1.512614
C7 C8 1.546582
C8 C9 1.498127
C8 H28 1.091044
C8 H27 1.094116
C9 C10 1.385514
C9 C13 1.381895
C10 C14 1.382870
C11 H30 1.090492
C11 H29 1.091207
C11 H31 1.090885
C12 H33 1.092025
C12 H34 1.090846
C12 H32 1.091085
C13 C15 1.393212
C13 H35 1.082812
C14 C16 1.385941
C15 C16 1.389865
C15 H36 1.081732
C16 H37 1.083002
C17 C19 1.520411
C17 H39 1.091662
C17 H38 1.098465
C18 H41 1.098000
C18 C20 1.519517
C18 H40 1.093016
C19 H43 1.094467
C19 H42 1.091420
C19 C21 1.526470
C20 C22 1.522830
C20 H45 1.094490
C20 H44 1.093402
C21 H47 1.094598
C21 H46 1.092994
C21 C24 1.522032
C22 C25 1.520731
C22 H48 1.094716
C22 H49 1.092547
C24 H52 1.092283
C24 H51 1.091088
C24 H50 1.091238
C25 H53 1.091939
C25 H55 1.091132
C25 H54 1.092105
C26 H58 1.089748
C26 H56 1.086040
C26 H57 1.090861

Solvation input

CPCM Dielectric -0.02738285Eh

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 -1514.92500414 Eh
Nuclear Repulsion 2700.35008856 Eh
Electronic Energy -4215.27509270 Eh
One Electron Energy -7440.06065297 Eh
Two Electron Energy 3224.78556027 Eh
Potential Energy -3024.02759930 Eh
Kinetic Energy 1509.10259516 Eh
Virial Ratio 2.00385819
Dispersion correction -0.030392592 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.15269 18.18323 0.03054
y 12.83380 -12.73455 0.09925
z -8.61423 8.38841 -0.22582
μ [Debye] 0.63177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92500414 Eh
Final Single Point Energy -1514.95539673
CPCM Dielectric -0.02738285 Eh
Nuclear Repulsion 2700.35008856 Eh
Dispersion correction -0.030392592 Eh

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