GENERAL INFO

Title: Carbosulfan_CONF1332_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386602
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 1.663723
S1 N6 1.723050
O2 C10 1.341561
O2 C7 1.463818
O3 C23 1.346115
O3 C14 1.374763
O4 C23 1.208334
N5 C18 1.463393
N5 C17 1.465628
N6 C26 1.459096
N6 C23 1.357237
C7 C8 1.545317
C7 C12 1.512032
C7 C11 1.518819
C8 C9 1.498837
C8 H27 1.090905
C8 H28 1.094389
C9 C10 1.385790
C9 C13 1.382016
C10 C14 1.383831
C11 H29 1.091085
C11 H31 1.092039
C11 H30 1.090696
C12 H34 1.090577
C12 H33 1.091102
C12 H32 1.091167
C13 C15 1.393082
C13 H35 1.082828
C14 C16 1.386520
C15 H36 1.081749
C15 C16 1.389768
C16 H37 1.082958
C17 H38 1.095509
C17 H39 1.092998
C17 C19 1.521414
C18 H40 1.091501
C18 C20 1.520035
C18 H41 1.099041
C19 H42 1.092567
C19 H43 1.093619
C19 C21 1.527790
C20 H45 1.092073
C20 H44 1.094402
C20 C22 1.527833
C21 C24 1.522258
C21 H46 1.094651
C21 H47 1.093180
C22 H48 1.093037
C22 H49 1.094769
C22 C25 1.522478
C24 H51 1.091823
C24 H50 1.091459
C24 H52 1.090563
C25 H54 1.091333
C25 H55 1.092332
C25 H53 1.091099
C26 H56 1.090393
C26 H58 1.090602
C26 H57 1.085977

Solvation input

CPCM Dielectric -0.02586711Eh

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 -1514.92416300 Eh
Nuclear Repulsion 2784.83970123 Eh
Electronic Energy -4299.76386424 Eh
One Electron Energy -7608.93343268 Eh
Two Electron Energy 3309.16956844 Eh
Potential Energy -3024.00194274 Eh
Kinetic Energy 1509.07777973 Eh
Virial Ratio 2.00387414
Dispersion correction -0.033538100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.25509 10.07961 -0.17548
y 0.74670 -1.60827 -0.86157
z -29.32674 27.73039 -1.59636
μ [Debye] 4.63240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.924163 Eh
Final Single Point Energy -1514.9577011
CPCM Dielectric -0.02586711 Eh
Nuclear Repulsion 2784.83970123 Eh
Dispersion correction -0.033538100 Eh

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