GENERAL INFO

Title: Carbosulfan_CONF2192_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386536
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 1.723162
S1 N5 1.661314
O2 C10 1.339927
O2 C7 1.463466
O3 C23 1.346664
O3 C14 1.376282
O4 C23 1.208132
N5 C18 1.462459
N5 C17 1.463638
N6 C26 1.458654
N6 C23 1.357658
C7 C11 1.518142
C7 C12 1.513246
C7 C8 1.547459
C8 H28 1.093854
C8 C9 1.498169
C8 H27 1.091301
C9 C13 1.382331
C9 C10 1.385356
C10 C14 1.383718
C11 H29 1.090986
C11 H31 1.091728
C11 H30 1.090550
C12 H34 1.090462
C12 H32 1.091293
C12 H33 1.091165
C13 H35 1.082927
C13 C15 1.392981
C14 C16 1.386206
C15 H36 1.081950
C15 C16 1.389986
C16 H37 1.082900
C17 C19 1.522441
C17 H38 1.089503
C17 H39 1.097576
C18 H41 1.097045
C18 C20 1.519209
C18 H40 1.092089
C19 C21 1.524159
C19 H42 1.094166
C19 H43 1.094104
C20 H45 1.093431
C20 H44 1.093312
C20 C22 1.526488
C21 H46 1.094409
C21 H47 1.094504
C21 C24 1.520952
C22 H49 1.092884
C22 H48 1.094585
C22 C25 1.522947
C24 H50 1.091753
C24 H52 1.090925
C24 H51 1.091822
C25 H53 1.091113
C25 H55 1.092285
C25 H54 1.090739
C26 H58 1.090261
C26 H57 1.091029
C26 H56 1.086532

Solvation input

CPCM Dielectric -0.02659643Eh

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 -1514.92575451 Eh
Nuclear Repulsion 2740.50199017 Eh
Electronic Energy -4255.42774468 Eh
One Electron Energy -7520.01357381 Eh
Two Electron Energy 3264.58582913 Eh
Potential Energy -3024.01843300 Eh
Kinetic Energy 1509.09267848 Eh
Virial Ratio 2.00386529
Dispersion correction -0.031062676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.74863 17.36115 -0.38747
y -3.60608 2.43530 -1.17078
z -31.69150 30.22409 -1.46741
μ [Debye] 4.87213

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92575451 Eh
Final Single Point Energy -1514.95681719
CPCM Dielectric -0.02659643 Eh
Nuclear Repulsion 2740.50199017 Eh
Dispersion correction -0.031062676 Eh

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