GENERAL INFO

Title: Carbosulfan_CONF151_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386586
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 1.731770
S1 N5 1.651525
O2 C10 1.342689
O2 C7 1.463291
O3 C14 1.373749
O3 C23 1.348534
O4 C23 1.208534
N5 C17 1.458958
N5 C18 1.463260
N6 C26 1.454750
N6 C23 1.355601
C7 C8 1.545148
C7 C11 1.512208
C7 C12 1.519297
C8 H27 1.094360
C8 H28 1.090851
C8 C9 1.498827
C9 C10 1.385809
C9 C13 1.381965
C10 C14 1.384470
C11 H31 1.091359
C11 H30 1.090481
C11 H29 1.091285
C12 H32 1.091959
C12 H33 1.090727
C12 H34 1.091138
C13 H35 1.082778
C13 C15 1.393005
C14 C16 1.386412
C15 C16 1.389692
C15 H36 1.081751
C16 H37 1.082925
C17 H38 1.094373
C17 H39 1.091813
C17 C19 1.525894
C18 H41 1.091190
C18 C20 1.521942
C18 H40 1.092924
C19 H43 1.093891
C19 H42 1.094864
C19 C21 1.523116
C20 H45 1.093694
C20 H44 1.094489
C20 C22 1.527141
C21 C24 1.520723
C21 H46 1.094577
C21 H47 1.094548
C22 H49 1.094329
C22 H48 1.092996
C22 C25 1.523111
C24 H51 1.091822
C24 H52 1.091200
C24 H50 1.092054
C25 H54 1.091251
C25 H55 1.091119
C25 H53 1.092688
C26 H57 1.088641
C26 H56 1.090663
C26 H58 1.086429

Solvation input

CPCM Dielectric -0.02547708Eh

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 -1514.92375291 Eh
Nuclear Repulsion 2848.63304486 Eh
Electronic Energy -4363.55679777 Eh
One Electron Energy -7736.19383405 Eh
Two Electron Energy 3372.63703628 Eh
Potential Energy -3024.00931129 Eh
Kinetic Energy 1509.08555838 Eh
Virial Ratio 2.00386870
Dispersion correction -0.035813166 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.97093 12.84563 -0.12530
y -15.56022 14.70260 -0.85762
z -28.95229 27.03976 -1.91253
μ [Debye] 5.33717

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92375291 Eh
Final Single Point Energy -1514.95956608
CPCM Dielectric -0.02547708 Eh
Nuclear Repulsion 2848.63304486 Eh
Dispersion correction -0.035813166 Eh

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