GENERAL INFO

Title: Carbosulfan_CONF1125_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386624
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 1.649212
S1 N6 1.725007
O2 C10 1.340574
O2 C7 1.462909
O3 C23 1.347537
O3 C14 1.375465
O4 C23 1.208597
N5 C18 1.459457
N5 C17 1.460895
N6 C23 1.356907
N6 C26 1.456590
C7 C12 1.518931
C7 C8 1.546072
C7 C11 1.512242
C8 C9 1.498468
C8 H27 1.094193
C8 H28 1.090963
C9 C10 1.385780
C9 C13 1.381943
C10 C14 1.382782
C11 H31 1.090607
C11 H29 1.090932
C11 H30 1.091162
C12 H32 1.092070
C12 H34 1.091087
C12 H33 1.090780
C13 C15 1.393423
C13 H35 1.082828
C14 C16 1.386086
C15 H36 1.081758
C15 C16 1.389619
C16 H37 1.083079
C17 H38 1.094258
C17 H39 1.096514
C17 C19 1.519896
C18 H40 1.094315
C18 H41 1.091772
C18 C20 1.525834
C19 H42 1.093593
C19 C21 1.522267
C19 H43 1.094578
C20 H44 1.094527
C20 H45 1.092218
C20 C22 1.527138
C21 H46 1.092730
C21 C24 1.520992
C21 H47 1.094702
C22 H49 1.094699
C22 H48 1.092974
C22 C25 1.522912
C24 H52 1.092133
C24 H51 1.092059
C24 H50 1.091108
C25 H54 1.092306
C25 H55 1.090876
C25 H53 1.091159
C26 H58 1.089877
C26 H56 1.086791
C26 H57 1.091352

Solvation input

CPCM Dielectric -0.02771426Eh

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 -1514.92511458 Eh
Nuclear Repulsion 2697.17832951 Eh
Electronic Energy -4212.10344409 Eh
One Electron Energy -7433.67286360 Eh
Two Electron Energy 3221.56941951 Eh
Potential Energy -3024.02135614 Eh
Kinetic Energy 1509.09624156 Eh
Virial Ratio 2.00386249
Dispersion correction -0.030855801 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.15294 20.09944 -0.05350
y 12.93987 -12.62494 0.31493
z -4.95229 4.71375 -0.23854
μ [Debye] 1.01335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92511458 Eh
Final Single Point Energy -1514.95597038
CPCM Dielectric -0.02771426 Eh
Nuclear Repulsion 2697.17832951 Eh
Dispersion correction -0.030855801 Eh

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