GENERAL INFO

Title: Carbosulfan_CONF156_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386584
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 1.731672
S1 N5 1.652190
O2 C10 1.342597
O2 C7 1.463408
O3 C14 1.373894
O3 C23 1.348671
O4 C23 1.208484
N5 C17 1.458846
N5 C18 1.463259
N6 C26 1.454664
N6 C23 1.355753
C7 C8 1.545274
C7 C11 1.512623
C7 C12 1.519425
C8 H27 1.094286
C8 H28 1.090916
C8 C9 1.498706
C9 C10 1.385657
C9 C13 1.382022
C10 C14 1.384564
C11 H29 1.091470
C11 H31 1.090581
C11 H30 1.091363
C12 H33 1.092033
C12 H34 1.090731
C12 H32 1.091157
C13 H35 1.082765
C13 C15 1.392944
C14 C16 1.386345
C15 C16 1.389770
C15 H36 1.081758
C16 H37 1.082926
C17 H38 1.094375
C17 H39 1.091878
C17 C19 1.526079
C18 H41 1.091181
C18 C20 1.522089
C18 H40 1.092934
C19 H43 1.093694
C19 H42 1.094838
C19 C21 1.523135
C20 H45 1.093673
C20 H44 1.094502
C20 C22 1.527225
C21 C24 1.520890
C21 H46 1.094579
C21 H47 1.094622
C22 H49 1.094414
C22 H48 1.093031
C22 C25 1.523113
C24 H52 1.091880
C24 H50 1.091260
C24 H51 1.092119
C25 H53 1.091259
C25 H54 1.091188
C25 H55 1.092799
C26 H57 1.088785
C26 H56 1.090621
C26 H58 1.086406

Solvation input

CPCM Dielectric -0.02547319Eh

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 -1514.92365092 Eh
Nuclear Repulsion 2849.90322373 Eh
Electronic Energy -4364.82687464 Eh
One Electron Energy -7738.72910041 Eh
Two Electron Energy 3373.90222577 Eh
Potential Energy -3024.00617095 Eh
Kinetic Energy 1509.08252004 Eh
Virial Ratio 2.00387065
Dispersion correction -0.035886717 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.88229 12.76152 -0.12076
y -15.56709 14.70407 -0.86302
z -28.87733 26.96930 -1.90803
μ [Debye] 5.33170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92365092 Eh
Final Single Point Energy -1514.95953763
CPCM Dielectric -0.02547319 Eh
Nuclear Repulsion 2849.90322373 Eh
Dispersion correction -0.035886717 Eh

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