GENERAL INFO

Title: Carbosulfan_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386375
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 1.652516
S1 N6 1.727523
O2 C10 1.340173
O2 C7 1.462485
O3 C23 1.347635
O3 C14 1.374253
O4 C23 1.208050
N5 C18 1.458286
N5 C17 1.462555
N6 C26 1.456467
N6 C23 1.355918
C7 C8 1.549432
C7 C12 1.518101
C7 C11 1.514033
C8 H27 1.093784
C8 H28 1.091527
C8 C9 1.498317
C9 C10 1.384308
C9 C13 1.382686
C10 C14 1.385021
C11 H29 1.091076
C11 H30 1.091717
C11 H31 1.090590
C12 H33 1.091545
C12 H32 1.090587
C12 H34 1.092120
C13 H35 1.082771
C13 C15 1.392860
C14 C16 1.385502
C15 C16 1.390357
C15 H36 1.081653
C16 H37 1.082876
C17 H38 1.094377
C17 H39 1.092908
C17 C19 1.519888
C18 H40 1.091999
C18 C20 1.525665
C18 H41 1.095474
C19 H43 1.094508
C19 C21 1.526069
C19 H42 1.091660
C20 H44 1.093588
C20 H45 1.094769
C20 C22 1.523192
C21 H47 1.094999
C21 H46 1.093112
C21 C24 1.522189
C22 H48 1.094467
C22 H49 1.094295
C22 C25 1.520896
C24 H52 1.091053
C24 H51 1.092285
C24 H50 1.091418
C25 H54 1.091026
C25 H53 1.091963
C25 H55 1.092017
C26 H56 1.085158
C26 H57 1.088387
C26 H58 1.089196

Solvation input

CPCM Dielectric -0.02648704Eh

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 -1514.92520691 Eh
Nuclear Repulsion 2846.74924152 Eh
Electronic Energy -4361.67444844 Eh
One Electron Energy -7732.33366294 Eh
Two Electron Energy 3370.65921450 Eh
Potential Energy -3024.02564456 Eh
Kinetic Energy 1509.10043765 Eh
Virial Ratio 2.00385976
Dispersion correction -0.035550255 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.81242 4.68251 -0.12991
y -4.11478 3.14658 -0.96821
z -33.45921 31.43480 -2.02441
μ [Debye] 5.71342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92520691 Eh
Final Single Point Energy -1514.96075717
CPCM Dielectric -0.02648704 Eh
Nuclear Repulsion 2846.74924152 Eh
Dispersion correction -0.035550255 Eh

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