GENERAL INFO

Title: Carbosulfan_CONF2490_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386525
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 1.663265
S1 N6 1.721289
O2 C10 1.339146
O2 C7 1.463285
O3 C23 1.346032
O3 C14 1.376772
O4 C23 1.208431
N5 C17 1.461407
N5 C18 1.462283
N6 C26 1.457651
N6 C23 1.358424
C7 C12 1.518479
C7 C11 1.513291
C7 C8 1.548318
C8 H28 1.091210
C8 C9 1.498009
C8 H27 1.093859
C9 C10 1.385349
C9 C13 1.382231
C10 C14 1.382815
C11 H30 1.090578
C11 H29 1.091304
C11 H31 1.091038
C12 H33 1.090820
C12 H32 1.091971
C12 H34 1.091163
C13 H35 1.082779
C13 C15 1.393194
C14 C16 1.385748
C15 C16 1.389804
C15 H36 1.081713
C16 H37 1.083084
C17 H39 1.091764
C17 C19 1.520377
C17 H38 1.097589
C18 C20 1.519379
C18 H40 1.093030
C18 H41 1.098487
C19 H43 1.091660
C19 H42 1.094832
C19 C21 1.525465
C20 C22 1.524544
C20 H44 1.094335
C20 H45 1.093016
C21 H47 1.093312
C21 C24 1.521812
C21 H46 1.093018
C22 H48 1.094385
C22 H49 1.094259
C22 C25 1.520890
C24 H52 1.091473
C24 H50 1.091165
C24 H51 1.092484
C25 H54 1.091871
C25 H53 1.091075
C25 H55 1.091875
C26 H58 1.089864
C26 H57 1.090915
C26 H56 1.086495

Solvation input

CPCM Dielectric -0.02746070Eh

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 -1514.92556822 Eh
Nuclear Repulsion 2679.61788052 Eh
Electronic Energy -4194.54344875 Eh
One Electron Energy -7398.51317907 Eh
Two Electron Energy 3203.96973032 Eh
Potential Energy -3024.02090165 Eh
Kinetic Energy 1509.09533343 Eh
Virial Ratio 2.00386340
Dispersion correction -0.030129438 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.05656 22.03763 -0.01893
y 17.34474 -17.30664 0.03810
z -5.48031 5.26239 -0.21792
μ [Debye] 0.56437

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92556822 Eh
Final Single Point Energy -1514.95569766
CPCM Dielectric -0.0274607 Eh
Nuclear Repulsion 2679.61788052 Eh
Dispersion correction -0.030129438 Eh

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