GENERAL INFO

Title: Carbosulfan_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386619
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 1.653212
S1 N6 1.727011
O2 C10 1.339335
O2 C7 1.462614
O3 C14 1.374181
O3 C23 1.346784
O4 C23 1.208089
N5 C18 1.462514
N5 C17 1.458459
N6 C26 1.457205
N6 C23 1.356738
C7 C12 1.514542
C7 C8 1.550655
C7 C11 1.517674
C8 H27 1.091708
C8 C9 1.498152
C8 H28 1.093218
C9 C13 1.382980
C9 C10 1.384033
C10 C14 1.384972
C11 H29 1.090848
C11 H30 1.092176
C11 H31 1.091596
C12 H32 1.091030
C12 H33 1.090691
C12 H34 1.091486
C13 C15 1.392659
C13 H35 1.082807
C14 C16 1.385566
C15 C16 1.390291
C15 H36 1.081765
C16 H37 1.082864
C17 H38 1.095618
C17 H39 1.092146
C17 C19 1.524746
C18 C20 1.519981
C18 H41 1.094674
C18 H40 1.092891
C19 H43 1.093174
C19 H42 1.094576
C19 C21 1.522828
C20 H45 1.091666
C20 H44 1.094587
C20 C22 1.525955
C21 C24 1.520948
C21 H46 1.094573
C21 H47 1.094385
C22 H49 1.095033
C22 H48 1.093029
C22 C25 1.522170
C24 H50 1.092067
C24 H51 1.091108
C24 H52 1.092015
C25 H53 1.092411
C25 H54 1.091327
C25 H55 1.091139
C26 H56 1.086115
C26 H57 1.090937
C26 H58 1.090300

Solvation input

CPCM Dielectric -0.02660881Eh

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 -1514.92526832 Eh
Nuclear Repulsion 2840.02415170 Eh
Electronic Energy -4354.94942002 Eh
One Electron Energy -7718.89470159 Eh
Two Electron Energy 3363.94528157 Eh
Potential Energy -3024.01675692 Eh
Kinetic Energy 1509.09148860 Eh
Virial Ratio 2.00386576
Dispersion correction -0.035148545 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.87871 13.71400 -0.16472
y -15.65152 14.61100 -1.04052
z -27.11682 25.13241 -1.98441
μ [Debye] 5.71067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92526832 Eh
Final Single Point Energy -1514.96041686
CPCM Dielectric -0.02660881 Eh
Nuclear Repulsion 2840.0241517 Eh
Dispersion correction -0.035148545 Eh

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