GENERAL INFO

Title: Carbosulfan_CONF113_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386622
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 1.638539
S1 N6 1.725711
O2 C7 1.462203
O2 C10 1.343271
O3 C14 1.375044
O3 C23 1.345352
O4 C23 1.208269
N5 C18 1.455537
N5 C17 1.455783
N6 C23 1.357328
N6 C26 1.456894
C7 C12 1.520683
C7 C11 1.512079
C7 C8 1.542443
C8 C9 1.498653
C8 H27 1.094599
C8 H28 1.090764
C9 C13 1.380733
C9 C10 1.388346
C10 C14 1.384975
C11 H29 1.090449
C11 H30 1.090765
C11 H31 1.091274
C12 H34 1.091911
C12 H33 1.091018
C12 H32 1.090760
C13 C15 1.393178
C13 H35 1.082712
C14 C16 1.388147
C15 C16 1.387957
C15 H36 1.081739
C16 H37 1.083000
C17 H38 1.092202
C17 H39 1.094079
C17 C19 1.522469
C18 H40 1.090942
C18 H41 1.096251
C18 C20 1.522701
C19 C21 1.522967
C19 H42 1.094953
C19 H43 1.095006
C20 H44 1.092041
C20 H45 1.094725
C20 C22 1.524125
C21 C24 1.520656
C21 H47 1.094555
C21 H46 1.094514
C22 H48 1.094636
C22 C25 1.519710
C22 H49 1.094670
C24 H50 1.091921
C24 H52 1.091082
C24 H51 1.091854
C25 H53 1.091149
C25 H55 1.091520
C25 H54 1.091903
C26 H57 1.089286
C26 H56 1.086384
C26 H58 1.091291

Solvation input

CPCM Dielectric -0.02572090Eh

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 -1514.92453769 Eh
Nuclear Repulsion 2738.93145222 Eh
Electronic Energy -4253.85598991 Eh
One Electron Energy -7517.26104653 Eh
Two Electron Energy 3263.40505661 Eh
Potential Energy -3024.01864639 Eh
Kinetic Energy 1509.09410870 Eh
Virial Ratio 2.00386353
Dispersion correction -0.031772852 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.82779 17.77735 -0.05044
y -7.28256 6.87164 -0.41092
z -27.93802 26.27969 -1.65833
μ [Debye] 4.34452

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92453769 Eh
Final Single Point Energy -1514.95631055
CPCM Dielectric -0.0257209 Eh
Nuclear Repulsion 2738.93145222 Eh
Dispersion correction -0.031772852 Eh

Report data Creative Commons License
This HTML file Creative Commons License