GENERAL INFO

Title: Carbosulfan_CONF521_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386454
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 1.727534
S1 N5 1.647859
O2 C10 1.342411
O2 C7 1.462985
O3 C23 1.348375
O3 C14 1.375015
O4 C23 1.208374
N5 C18 1.461128
N5 C17 1.458272
N6 C23 1.354708
N6 C26 1.456884
C7 C8 1.545741
C7 C11 1.512140
C7 C12 1.519444
C8 H28 1.090883
C8 H27 1.094288
C8 C9 1.498584
C9 C10 1.385197
C9 C13 1.382148
C10 C14 1.383558
C11 H30 1.090941
C11 H31 1.091456
C11 H29 1.090500
C12 H34 1.091943
C12 H33 1.091114
C12 H32 1.090678
C13 C15 1.393244
C13 H35 1.082788
C14 C16 1.386037
C15 C16 1.389845
C15 H36 1.081781
C16 H37 1.082903
C17 H39 1.090721
C17 H38 1.095027
C17 C19 1.526684
C18 C20 1.522322
C18 H41 1.090617
C18 H40 1.095259
C19 C21 1.526100
C19 H42 1.093508
C19 H43 1.094383
C20 H45 1.094874
C20 C22 1.522348
C20 H44 1.094616
C21 H46 1.093043
C21 C24 1.522458
C21 H47 1.094766
C22 H49 1.094624
C22 C25 1.520827
C22 H48 1.093025
C24 H52 1.091122
C24 H51 1.091190
C24 H50 1.092104
C25 H54 1.091119
C25 H55 1.092164
C25 H53 1.092016
C26 H56 1.090468
C26 H57 1.089714
C26 H58 1.085749

Solvation input

CPCM Dielectric -0.02599889Eh

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 -1514.92497001 Eh
Nuclear Repulsion 2786.55410276 Eh
Electronic Energy -4301.47907277 Eh
One Electron Energy -7612.13623367 Eh
Two Electron Energy 3310.65716090 Eh
Potential Energy -3024.02406713 Eh
Kinetic Energy 1509.09909712 Eh
Virial Ratio 2.00386050
Dispersion correction -0.033414435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.25143 20.20705 -0.04438
y -6.94997 5.98601 -0.96395
z -28.77393 26.95691 -1.81703
μ [Debye] 5.22941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92497001 Eh
Final Single Point Energy -1514.95838445
CPCM Dielectric -0.02599889 Eh
Nuclear Repulsion 2786.55410276 Eh
Dispersion correction -0.033414435 Eh

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