GENERAL INFO

Title: Carbosulfan_CONF93_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386378
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 1.653047
S1 N6 1.728075
O2 C10 1.340869
O2 C7 1.463248
O3 C14 1.373430
O3 C23 1.348580
O4 C23 1.208083
N5 C18 1.463033
N5 C17 1.459011
N6 C26 1.458072
N6 C23 1.355120
C7 C12 1.512913
C7 C8 1.547820
C7 C11 1.518361
C8 H27 1.091238
C8 H28 1.093737
C8 C9 1.499090
C9 C13 1.382727
C9 C10 1.384723
C10 C14 1.385169
C11 H30 1.090963
C11 H31 1.092331
C11 H29 1.091469
C12 H32 1.090864
C12 H33 1.090566
C12 H34 1.091680
C13 C15 1.392991
C13 H35 1.082813
C14 C16 1.385749
C15 C16 1.390344
C15 H36 1.081777
C16 H37 1.082858
C17 H38 1.095481
C17 H39 1.092179
C17 C19 1.525200
C18 C20 1.519489
C18 H41 1.094061
C18 H40 1.092937
C19 H43 1.093614
C19 H42 1.094498
C19 C21 1.523433
C20 H45 1.091645
C20 H44 1.094641
C20 C22 1.526380
C21 C24 1.521007
C21 H46 1.094558
C21 H47 1.094376
C22 H49 1.095080
C22 H48 1.093025
C22 C25 1.521954
C24 H51 1.092162
C24 H52 1.091192
C24 H50 1.091925
C25 H53 1.092381
C25 H54 1.091256
C25 H55 1.091124
C26 H58 1.086200
C26 H56 1.090914
C26 H57 1.090289

Solvation input

CPCM Dielectric -0.02675087Eh

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 -1514.92455345 Eh
Nuclear Repulsion 2858.04152797 Eh
Electronic Energy -4372.96608143 Eh
One Electron Energy -7754.84343684 Eh
Two Electron Energy 3381.87735541 Eh
Potential Energy -3024.00957292 Eh
Kinetic Energy 1509.08501947 Eh
Virial Ratio 2.00386959
Dispersion correction -0.036238756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.86614 12.66551 -0.20063
y -15.73807 14.61725 -1.12082
z -27.20033 25.14930 -2.05103
μ [Debye] 5.96278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92455345 Eh
Final Single Point Energy -1514.96079221
CPCM Dielectric -0.02675087 Eh
Nuclear Repulsion 2858.04152797 Eh
Dispersion correction -0.036238756 Eh

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